Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene
Abstract
Identifying materials with intrinsically high thermoelectric performance remains a challenge even with the aid of a high-throughput search. Here, using a chemically intuitive approach based on the bond-orbital theory, three anisotropic 2D group-V materials (monolayer black phosphorus, α-arsenene, and aW-antimonene) are identified as candidates for high thermoelectric energy conversion efficiency. Concepts, such as bond length, bond angle, and bond strength, are used to explain the trends in their electronic properties, such as the band gap and the effective mass. Our first principles calculations confirm that high carrier mobilities and large Seebeck coefficients can be obtained at the same time in these materials, due to complex Fermi surfaces originating from the anisotropic structures. An intuitive understanding of how the bonding character affects phonon transport is also provided with emphasis on the importance of bonding strength and bond anharmonicity. High thermoelectric performance is observed in these materials. In conclusion, our approach provides a powerful tool to identify new thermoelectric materials and evaluate their transport properties.
- Authors:
-
[2];
[3];
[1];
- Department of Optical Science and Engineering; Key Laboratory of Micro and Nano Photonic Structures; Ministry of Education; Fudan University; Shanghai 200433
- Department of Optical Science and Engineering; Key Laboratory of Micro and Nano Photonic Structures; Ministry of Education; Fudan University; Shanghai 200433; Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
- Ningbo Institute of Materials Technology and Engineering; Chinese Academy of Sciences; Ningbo 315201; China
- Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Inst. of Electronic Structure and Laser (IESL)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC); National Basic Research Program of China; European Research Council (ERC)
- OSTI Identifier:
- 1422766
- Report Number(s):
- IS-J-9574
Journal ID: ISSN 2050-7488; JMCAET; TRN: US1801657
- Grant/Contract Number:
- 11374063; 11404348; AC02-07CH11358; 320081; 2013CBA01505
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Materials Chemistry. A
- Additional Journal Information:
- Journal Volume: 6; Journal Issue: 5; Journal ID: ISSN 2050-7488
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 30 DIRECT ENERGY CONVERSION
Citation Formats
Peng, Bo, Zhang, Hao, Shao, Hezhu, Xu, Ke, Ni, Gang, Li, Jing, Zhu, Heyuan, and Soukoulis, Costas M. Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene. United States: N. p., 2017.
Web. doi:10.1039/C7TA09480A.
Peng, Bo, Zhang, Hao, Shao, Hezhu, Xu, Ke, Ni, Gang, Li, Jing, Zhu, Heyuan, & Soukoulis, Costas M. Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene. United States. https://doi.org/10.1039/C7TA09480A
Peng, Bo, Zhang, Hao, Shao, Hezhu, Xu, Ke, Ni, Gang, Li, Jing, Zhu, Heyuan, and Soukoulis, Costas M. Tue .
"Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene". United States. https://doi.org/10.1039/C7TA09480A. https://www.osti.gov/servlets/purl/1422766.
@article{osti_1422766,
title = {Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene},
author = {Peng, Bo and Zhang, Hao and Shao, Hezhu and Xu, Ke and Ni, Gang and Li, Jing and Zhu, Heyuan and Soukoulis, Costas M.},
abstractNote = {Identifying materials with intrinsically high thermoelectric performance remains a challenge even with the aid of a high-throughput search. Here, using a chemically intuitive approach based on the bond-orbital theory, three anisotropic 2D group-V materials (monolayer black phosphorus, α-arsenene, and aW-antimonene) are identified as candidates for high thermoelectric energy conversion efficiency. Concepts, such as bond length, bond angle, and bond strength, are used to explain the trends in their electronic properties, such as the band gap and the effective mass. Our first principles calculations confirm that high carrier mobilities and large Seebeck coefficients can be obtained at the same time in these materials, due to complex Fermi surfaces originating from the anisotropic structures. An intuitive understanding of how the bonding character affects phonon transport is also provided with emphasis on the importance of bonding strength and bond anharmonicity. High thermoelectric performance is observed in these materials. In conclusion, our approach provides a powerful tool to identify new thermoelectric materials and evaluate their transport properties.},
doi = {10.1039/C7TA09480A},
journal = {Journal of Materials Chemistry. A},
number = 5,
volume = 6,
place = {United States},
year = {Tue Nov 21 00:00:00 EST 2017},
month = {Tue Nov 21 00:00:00 EST 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 85 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Defect Chemistry for Thermoelectric Materials
journal, November 2016
- Li, Zhou; Xiao, Chong; Zhu, Hao
- Journal of the American Chemical Society, Vol. 138, Issue 45
Concerted Rattling in CsAg 5 Te 3 Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance
journal, August 2016
- Lin, Hua; Tan, Gangjian; Shen, Jin-Ni
- Angewandte Chemie International Edition, Vol. 55, Issue 38
Thermoelectric properties of gamma-graphyne nanoribbons and nanojunctions
journal, August 2013
- Ouyang, Tao; Xiao, Huaping; Xie, Yuee
- Journal of Applied Physics, Vol. 114, Issue 7
First-principles study on the elastic properties of Cu 2 GeSe 3
journal, January 2016
- Shao, Hezhu; Tan, Xiaojian; Jiang, Jun
- EPL (Europhysics Letters), Vol. 113, Issue 2
First-Principles Prediction of Ultralow Lattice Thermal Conductivity of Dumbbell Silicene: A Comparison with Low-Buckled Silicene
journal, August 2016
- Peng, Bo; Zhang, Hao; Shao, Hezhu
- ACS Applied Materials & Interfaces, Vol. 8, Issue 32
Phosphorene: Fabrication, Properties, and Applications
journal, July 2015
- Kou, Liangzhi; Chen, Changfeng; Smith, Sean C.
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 14
Rationally Designing High-Performance Bulk Thermoelectric Materials
journal, August 2016
- Tan, Gangjian; Zhao, Li-Dong; Kanatzidis, Mercouri G.
- Chemical Reviews, Vol. 116, Issue 19
Experimental realization of two-dimensional boron sheets
journal, March 2016
- Feng, Baojie; Zhang, Jin; Zhong, Qing
- Nature Chemistry, Vol. 8, Issue 6
Filled skutterudite antimonides: Electron crystals and phonon glasses
journal, December 1997
- Sales, B. C.; Mandrus, D.; Chakoumakos, B. C.
- Physical Review B, Vol. 56, Issue 23
First-Principles Prediction of the Charge Mobility in Black Phosphorus Semiconductor Nanoribbons
journal, September 2015
- Xiao, Jin; Long, Mengqiu; Zhang, Xiaojiao
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 20
Deformation Potentials and Mobilities in Non-Polar Crystals
journal, October 1950
- Bardeen, J.; Shockley, W.
- Physical Review, Vol. 80, Issue 1
Mechanical Isolation of Highly Stable Antimonene under Ambient Conditions
journal, June 2016
- Ares, Pablo; Aguilar-Galindo, Fernando; Rodríguez-San-Miguel, David
- Advanced Materials, Vol. 28, Issue 30
Coexistence of size-dependent and size-independent thermal conductivities in phosphorene
journal, December 2014
- Zhu, Liyan; Zhang, Gang; Li, Baowen
- Physical Review B, Vol. 90, Issue 21
First-principles calculation of intrinsic carrier mobility of silicene
journal, September 2013
- Shao, Zhi-Gang; Ye, Xue-Sheng; Yang, Lei
- Journal of Applied Physics, Vol. 114, Issue 9
Thermoelectric Performance of the MXenes M 2 CO 2 (M = Ti, Zr, or Hf)
journal, February 2016
- Gandi, Appala Naidu; Alshareef, Husam N.; Schwingenschlögl, Udo
- Chemistry of Materials, Vol. 28, Issue 6
Thermoelectric power factor: Enhancement mechanisms and strategies for higher performance thermoelectric materials
journal, November 2015
- Mehdizadeh Dehkordi, Arash; Zebarjadi, Mona; He, Jian
- Materials Science and Engineering: R: Reports, Vol. 97
Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
journal, October 2008
- Yang, Jiong; Li, Huanming; Wu, Ting
- Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888
High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012
- Biswas, Kanishka; He, Jiaqing; Blum, Ivan D.
- Nature, Vol. 489, Issue 7416, p. 414-418
Temperature Dependence of Anisotropic Thermal-Conductivity Tensor of Bulk Black Phosphorus
journal, November 2016
- Sun, Bo; Gu, Xiaokun; Zeng, Qingsheng
- Advanced Materials, Vol. 29, Issue 3
Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles
journal, January 2015
- Qin, Guangzhao; Yan, Qing-Bo; Qin, Zhenzhen
- Physical Chemistry Chemical Physics, Vol. 17, Issue 7
First-Principles Prediction of the Electronic Structure and Carrier Mobility in Hexagonal Boron Phosphide Sheet and Nanoribbons
journal, October 2016
- Zeng, Bowen; Li, Mingjun; Zhang, Xiaojiao
- The Journal of Physical Chemistry C, Vol. 120, Issue 43
Towards intrinsic phonon transport in single-layer MoS 2 : Towards intrinsic phonon transport in single-layer MoS
journal, March 2016
- Peng, Bo; Zhang, Hao; Shao, Hezhu
- Annalen der Physik, Vol. 528, Issue 6
First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors
journal, February 2012
- Zhang, Yongsheng; Skoug, Eric; Cain, Jeffrey
- Physical Review B, Vol. 85, Issue 5
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014
- Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng
- Nature, Vol. 508, Issue 7496, p. 373-377
Hydrogenation of Penta-Graphene Leads to Unexpected Large Improvement in Thermal Conductivity
journal, May 2016
- Wu, Xufei; Varshney, Vikas; Lee, Jonghoon
- Nano Letters, Vol. 16, Issue 6
The renaissance of black phosphorus
journal, March 2015
- Ling, Xi; Wang, Han; Huang, Shengxi
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 15
The anharmonicity blacksmith
journal, October 2015
- Heremans, Joseph P.
- Nature Physics, Vol. 11, Issue 12
Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions
journal, January 2015
- Zhang, Shengli; Yan, Zhong; Li, Yafei
- Angewandte Chemie International Edition, Vol. 54, Issue 10
Beyond the isotropic-model approximation in the theory of thermal conductivity
journal, April 1996
- Omini, M.; Sparavigna, A.
- Physical Review B, Vol. 53, Issue 14
Thermal conductivity and phonon linewidths of monolayer MoS 2 from first principles
journal, December 2013
- Li, Wu; Carrete, J.; Mingo, Natalio
- Applied Physics Letters, Vol. 103, Issue 25
Semiconducting Group 15 Monolayers: A Broad Range of Band Gaps and High Carrier Mobilities
journal, December 2015
- Zhang, Shengli; Xie, Meiqiu; Li, Fengyu
- Angewandte Chemie International Edition, Vol. 55, Issue 5
Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations
journal, October 2009
- Şahin, H.; Cahangirov, S.; Topsakal, M.
- Physical Review B, Vol. 80, Issue 15
ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014
- Li, Wu; Carrete, Jesús; A. Katcho, Nebil
- Computer Physics Communications, Vol. 185, Issue 6
Thermal conductivity of diamond nanowires from first principles
journal, May 2012
- Li, Wu; Mingo, Natalio; Lindsay, L.
- Physical Review B, Vol. 85, Issue 19
Thinking Like a Chemist: Intuition in Thermoelectric Materials
journal, April 2016
- Zeier, Wolfgang G.; Zevalkink, Alex; Gibbs, Zachary M.
- Angewandte Chemie International Edition, Vol. 55, Issue 24
Resonant bonding driven giant phonon anharmonicity and low thermal conductivity of phosphorene
journal, October 2016
- Qin, Guangzhao; Zhang, Xiaoliang; Yue, Sheng-Ying
- Physical Review B, Vol. 94, Issue 16
Structural Complexity and Phonon Physics in 2D Arsenenes
journal, March 2017
- Carrete, Jesús; Gallego, Luis J.; Mingo, Natalio
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 7
Characterization of Lorenz number with Seebeck coefficient measurement
journal, April 2015
- Kim, Hyun-Sik; Gibbs, Zachary M.; Tang, Yinglu
- APL Materials, Vol. 3, Issue 4
Superior Thermal Conductivity of Single-Layer Graphene
journal, March 2008
- Balandin, Alexander A.; Ghosh, Suchismita; Bao, Wenzhong
- Nano Letters, Vol. 8, Issue 3, p. 902-907
Enhanced Thermoelectric Efficiency via Orthogonal Electrical and Thermal Conductances in Phosphorene
journal, September 2014
- Fei, Ruixiang; Faghaninia, Alireza; Soklaski, Ryan
- Nano Letters, Vol. 14, Issue 11
Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions
journal, March 2011
- Long, Mengqiu; Tang, Ling; Wang, Dong
- ACS Nano, Vol. 5, Issue 4
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Atomically Thin Group V Elemental Films: Theoretical Investigations of Antimonene Allotropes
journal, May 2015
- Wang, Gaoxue; Pandey, Ravindra; Karna, Shashi P.
- ACS Applied Materials & Interfaces, Vol. 7, Issue 21
Anisotropy of electrical resistivity and thermal expansion of single-crystal Ti 5 Si 3
journal, December 1992
- Nakashima, T.; Umakoshi, Y.
- Philosophical Magazine Letters, Vol. 66, Issue 6
Thermal properties of black and blue phosphorenes from a first-principles quasiharmonic approach
journal, August 2015
- Aierken, Yierpan; Çakır, Deniz; Sevik, Cem
- Physical Review B, Vol. 92, Issue 8
Anisotropic in-plane thermal conductivity observed in few-layer black phosphorus
journal, October 2015
- Luo, Zhe; Maassen, Jesse; Deng, Yexin
- Nature Communications, Vol. 6, Issue 1
Thermopower, Hall tensor, and relaxation time approximation for elemental zinc
journal, January 2007
- Chaput, L.; Pécheur, P.; Scherrer, H.
- Physical Review B, Vol. 75, Issue 4
Thermal conductivity of bulk and nanowire Mg Si Sn alloys from first principles
journal, November 2012
- Li, Wu; Lindsay, L.; Broido, D. A.
- Physical Review B, Vol. 86, Issue 17
Role of Lone-Pair Electrons in Producing Minimum Thermal Conductivity in Nitrogen-Group Chalcogenide Compounds
journal, November 2011
- Skoug, Eric J.; Morelli, Donald T.
- Physical Review Letters, Vol. 107, Issue 23
Hinge-like structure induced unusual properties of black phosphorus and new strategies to improve the thermoelectric performance
journal, November 2014
- Qin, Guangzhao; Yan, Qing-Bo; Qin, Zhenzhen
- Scientific Reports, Vol. 4, Issue 1
Strategies for engineering phonon transport in thermoelectrics
journal, January 2015
- Kim, Woochul
- Journal of Materials Chemistry C, Vol. 3, Issue 40
Semiconducting Layered Blue Phosphorus: A Computational Study
journal, May 2014
- Zhu, Zhen; Tománek, David
- Physical Review Letters, Vol. 112, Issue 17
Thermoelectric Response of Bulk and Monolayer MoSe 2 and WSe 2
journal, February 2015
- Kumar, S.; Schwingenschlögl, U.
- Chemistry of Materials, Vol. 27, Issue 4
Anisotropic Thermal Conductivity of Exfoliated Black Phosphorus
journal, October 2015
- Jang, Hyejin; Wood, Joshua D.; Ryder, Christopher R.
- Advanced Materials, Vol. 27, Issue 48
Figure of merit for thermoelectrics
journal, February 1989
- Mahan, G. D.
- Journal of Applied Physics, Vol. 65, Issue 4
On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective
journal, February 2016
- Yang, Jiong; Xi, Lili; Qiu, Wujie
- npj Computational Materials, Vol. 2, Issue 1
Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe
journal, November 2015
- Zhao, L.-D.; Tan, G.; Hao, S.
- Science, Vol. 351, Issue 6269, p. 141-144
2D Black Phosphorus for Energy Storage and Thermoelectric Applications
journal, June 2017
- Zhang, Yu; Zheng, Yun; Rui, Kun
- Small, Vol. 13, Issue 28
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
journal, July 2005
- Wu, Xifan; Vanderbilt, David; Hamann, D. R.
- Physical Review B, Vol. 72, Issue 3
High-Performance Tellurium-Free Thermoelectrics: All-Scale Hierarchical Structuring of p-Type PbSe–MSe Systems (M = Ca, Sr, Ba)
journal, March 2013
- Lee, Yeseul; Lo, Shih-Han; Androulakis, John
- Journal of the American Chemical Society, Vol. 135, Issue 13
Flexural phonons and thermal transport in graphene
journal, September 2010
- Lindsay, L.; Broido, D. A.; Mingo, Natalio
- Physical Review B, Vol. 82, Issue 11
Revealing the Origins of 3D Anisotropic Thermal Conductivities of Black Phosphorus
journal, March 2016
- Zhu, Jie; Park, Haechan; Chen, Jun-Yang
- Advanced Electronic Materials, Vol. 2, Issue 5
Raising the Thermoelectric Performance of p-Type PbS with Endotaxial Nanostructuring and Valence-Band Offset Engineering Using CdS and ZnS
journal, September 2012
- Zhao, Li-Dong; He, Jiaqing; Hao, Shiqiang
- Journal of the American Chemical Society, Vol. 134, Issue 39
Phonon scattering at grain boundaries in heavily doped fine-grained silicon–germanium alloys
journal, April 1981
- Rowe, D. M.; Shukla, V. S.; Savvides, N.
- Nature, Vol. 290, Issue 5809
Strongly anisotropic in-plane thermal transport in single-layer black phosphorene
journal, February 2015
- Jain, Ankit; McGaughey, Alan J. H.
- Scientific Reports, Vol. 5, Issue 1
Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials
journal, September 2015
- Blonsky, Michael N.; Zhuang, Houlong L.; Singh, Arunima K.
- ACS Nano, Vol. 9, Issue 10
Tunable Bandgap in Silicene and Germanene
journal, December 2011
- Ni, Zeyuan; Liu, Qihang; Tang, Kechao
- Nano Letters, Vol. 12, Issue 1
High Thermoelectric Performance Realized in a BiCuSeO System by Improving Carrier Mobility through 3D Modulation Doping
journal, September 2014
- Pei, Yan-Ling; Wu, Haijun; Wu, Di
- Journal of the American Chemical Society, Vol. 136, Issue 39
Structural Transition in Layered As 1– x P x Compounds: A Computational Study
journal, August 2015
- Zhu, Zhen; Guan, Jie; Tománek, David
- Nano Letters, Vol. 15, Issue 9
Black Phosphorus: Narrow Gap, Wide Applications
journal, October 2015
- Castellanos-Gomez, Andres
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 21
Strain-Engineering the Anisotropic Electrical Conductance of Few-Layer Black Phosphorus
journal, April 2014
- Fei, Ruixiang; Yang, Li
- Nano Letters, Vol. 14, Issue 5
Excellent Thermoelectric Performance Predicted in Two-Dimensional Buckled Antimonene: A First-Principles Study
journal, June 2017
- Chen, Kai-Xuan; Lyu, Shu-Shen; Wang, Xiao-Ming
- The Journal of Physical Chemistry C, Vol. 121, Issue 24
Band Engineering of Thermoelectric Materials
journal, October 2012
- Pei, Yanzhong; Wang, Heng; Snyder, G. J.
- Advanced Materials, Vol. 24, Issue 46
Observation of Anderson Localization in an Electron Gas
journal, May 1969
- Cutler, Melvin; Mott, N. F.
- Physical Review, Vol. 181, Issue 3
Thermoelectric power of bulk black-phosphorus
journal, January 2015
- Flores, E.; Ares, J. R.; Castellanos-Gomez, A.
- Applied Physics Letters, Vol. 106, Issue 2
High thermoelectric performance of oxyselenides: intrinsically low thermal conductivity of Ca-doped BiCuSeO
journal, May 2013
- Pei, Yan-Ling; He, Jiaqing; Li, Jing-Feng
- NPG Asia Materials, Vol. 5, Issue 5
Electronic, phononic, and thermoelectric properties of graphyne sheets
journal, December 2014
- Sevinçli, Hâldun; Sevik, Cem
- Applied Physics Letters, Vol. 105, Issue 22
Recent advances in synthesis, properties, and applications of phosphorene
journal, April 2017
- Akhtar, Meysam; Anderson, George; Zhao, Rong
- npj 2D Materials and Applications, Vol. 1, Issue 1
Beyond Perturbation: Role of Vacancy-Induced Localized Phonon States in Thermal Transport of Monolayer MoS 2
journal, December 2016
- Peng, Bo; Ning, Zeyu; Zhang, Hao
- The Journal of Physical Chemistry C, Vol. 120, Issue 51
Two-dimensional antimonene single crystals grown by van der Waals epitaxy
journal, November 2016
- Ji, Jianping; Song, Xiufeng; Liu, Jizi
- Nature Communications, Vol. 7, Issue 1
Production of few-layer phosphorene by liquid exfoliation of black phosphorus
journal, January 2014
- Brent, Jack R.; Savjani, Nicky; Lewis, Edward A.
- Chem. Commun., Vol. 50, Issue 87
Thermoelectric Transport in Graphyne Nanotubes
journal, September 2013
- Wang, Xiao-Ming; Lu, Shu-Shen
- The Journal of Physical Chemistry C, Vol. 117, Issue 38
Strong Thermal Transport Anisotropy and Strain Modulation in Single-Layer Phosphorene
journal, October 2014
- Ong, Zhun-Yong; Cai, Yongqing; Zhang, Gang
- The Journal of Physical Chemistry C, Vol. 118, Issue 43
Ultralow Thermal Conductivity in Full Heusler Semiconductors
journal, July 2016
- He, Jiangang; Amsler, Maximilian; Xia, Yi
- Physical Review Letters, Vol. 117, Issue 4
BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006
- Madsen, Georg K. H.; Singh, David J.
- Computer Physics Communications, Vol. 175, Issue 1
Theoretical predictions on the electronic structure and charge carrier mobility in 2D Phosphorus sheets
journal, June 2015
- Xiao, Jin; Long, Mengqiu; Zhang, Xiaojiao
- Scientific Reports, Vol. 5, Issue 1
Elementary prediction of linear combination of atomic orbitals matrix elements
journal, September 1979
- Froyen, Sverre; Harrison, Walter A.
- Physical Review B, Vol. 20, Issue 6
Epitaxial Growth of Single Layer Blue Phosphorus: A New Phase of Two-Dimensional Phosphorus
journal, July 2016
- Zhang, Jia Lin; Zhao, Songtao; Han, Cheng
- Nano Letters, Vol. 16, Issue 8
Comparative study of thermal properties of group-VA monolayers with buckled and puckered honeycomb structures
journal, October 2016
- Zheng, Guohui; Jia, Yalei; Gao, Song
- Physical Review B, Vol. 94, Issue 15
Phonon transport properties of two-dimensional group-IV materials from ab initio calculations
journal, December 2016
- Peng, Bo; Zhang, Hao; Shao, Hezhu
- Physical Review B, Vol. 94, Issue 24
Epitaxial Growth and Air-Stability of Monolayer Antimonene on PdTe 2
journal, December 2016
- Wu, Xu; Shao, Yan; Liu, Hang
- Advanced Materials, Vol. 29, Issue 11
Thermal transport and thermoelectric properties of beta-graphyne nanostructures
journal, May 2014
- Ouyang, Tao; Hu, Ming
- Nanotechnology, Vol. 25, Issue 24
Electronic Structures and Carrier Mobilities of Blue Phosphorus Nanoribbons and Nanotubes: A First-Principles Study
journal, February 2016
- Xiao, Jin; Long, Mengqiu; Deng, Chao-Sheng
- The Journal of Physical Chemistry C, Vol. 120, Issue 8
Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
journal, February 2002
- Le Page, Yvon; Saxe, Paul
- Physical Review B, Vol. 65, Issue 10
A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS 3 ) and related substitutions
journal, January 2017
- Faghaninia, Alireza; Yu, Guodong; Aydemir, Umut
- Physical Chemistry Chemical Physics, Vol. 19, Issue 9
Optimum band gap of a thermoelectric material
journal, February 1994
- Sofo, J. O.; Mahan, G. D.
- Physical Review B, Vol. 49, Issue 7
Isolation and characterization of few-layer black phosphorus
journal, June 2014
- Castellanos-Gomez, Andres; Vicarelli, Leonardo; Prada, Elsa
- 2D Materials, Vol. 1, Issue 2
High thermoelectric performance can be achieved in black phosphorus
journal, January 2016
- Zhang, J.; Liu, H. J.; Cheng, L.
- Journal of Materials Chemistry C, Vol. 4, Issue 5
Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001
- Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
- Reviews of Modern Physics, Vol. 73, Issue 2
Predicting high thermoelectric performance of ABX ternary compounds NaMgX (X = P, Sb, As) with weak electron–phonon coupling and strong bonding anharmonicity
journal, January 2016
- Hong, A. J.; Gong, J. J.; Li, L.
- Journal of Materials Chemistry C, Vol. 4, Issue 15
Effect of strain on electronic and thermoelectric properties of few layers to bulk MoS 2
journal, October 2014
- Bhattacharyya, Swastibrata; Pandey, Tribhuwan; Singh, Abhishek K.
- Nanotechnology, Vol. 25, Issue 46
Dense dislocation arrays embedded in grain boundaries for high-performance bulk thermoelectrics
journal, April 2015
- Kim, Sang Il; Lee, Kyu Hyoung; Mun, Hyeon A.
- Science, Vol. 348, Issue 6230
Theoretical Predictions of Size-Dependent Carrier Mobility and Polarity in Graphene
journal, December 2009
- Long, Meng-Qiu; Tang, Ling; Wang, Dong
- Journal of the American Chemical Society, Vol. 131, Issue 49
Codoping in SnTe: Enhancement of Thermoelectric Performance through Synergy of Resonance Levels and Band Convergence
journal, April 2015
- Tan, Gangjian; Shi, Fengyuan; Hao, Shiqiang
- Journal of the American Chemical Society, Vol. 137, Issue 15
Orbitally driven giant phonon anharmonicity in SnSe
journal, October 2015
- Li, C. W.; Hong, J.; May, A. F.
- Nature Physics, Vol. 11, Issue 12
The thermal properties and thermoelectric performance of γ -graphyne nanoribbons
journal, March 2016
- Yang, Zhi; Ji, Yu-Long; Lan, Guoqiang
- Journal of Physics D: Applied Physics, Vol. 49, Issue 14
Intrinsic carrier mobility of germanene is larger than graphene's: first-principle calculations
journal, January 2014
- Ye, Xue-Sheng; Shao, Zhi-Gang; Zhao, Hongbo
- RSC Adv., Vol. 4, Issue 41
Physically founded phonon dispersions of few-layer materials and the case of borophene
journal, April 2016
- Carrete, Jesús; Li, Wu; Lindsay, Lucas
- Materials Research Letters, Vol. 4, Issue 4
Recent developments in black phosphorus transistors
journal, January 2015
- Du, Haiwei; Lin, Xi; Xu, Zhemi
- Journal of Materials Chemistry C, Vol. 3, Issue 34
High Performance Thermoelectrics from Earth-Abundant Materials: Enhanced Figure of Merit in PbS by Second Phase Nanostructures
journal, December 2011
- Zhao, Li-Dong; Lo, Shih-Han; He, Jiaqing
- Journal of the American Chemical Society, Vol. 133, Issue 50
Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment
journal, January 2016
- Chen, Wei; Pöhls, Jan-Hendrik; Hautier, Geoffroy
- Journal of Materials Chemistry C, Vol. 4, Issue 20
Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs
journal, December 2015
- Mannix, A. J.; Zhou, X. -F.; Kiraly, B.
- Science, Vol. 350, Issue 6267
First-principles prediction of charge mobility in carbon and organic nanomaterials
journal, January 2012
- Xi, Jinyang; Long, Mengqiu; Tang, Ling
- Nanoscale, Vol. 4, Issue 15
On the thermoelectric transport properties of graphyne by the first-principles method
journal, May 2013
- Wang, Xiao-Ming; Mo, Dong-Chuan; Lu, Shu-Shen
- The Journal of Chemical Physics, Vol. 138, Issue 20
The conflicting role of buckled structure in phonon transport of 2D group-IV and group-V materials
journal, January 2017
- Peng, Bo; Zhang, Dequan; Zhang, Hao
- Nanoscale, Vol. 9, Issue 22
Enhancement of thermoelectric performance in β-graphyne nanoribbons by suppressing phononic thermal conductance
journal, April 2015
- Zhou, Wu-Xing; Chen, Ke-Qiu
- Carbon, Vol. 85
High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2
journal, January 2013
- Guo, Huaihong; Yang, Teng; Tao, Peng
- Journal of Applied Physics, Vol. 113, Issue 1
Enhanced thermoelectric performance of phosphorene by strain-induced band convergence
journal, August 2014
- Lv, H. Y.; Lu, W. J.; Shao, D. F.
- Physical Review B, Vol. 90, Issue 8
Black phosphorus field-effect transistors
journal, March 2014
- Li, Likai; Yu, Yijun; Ye, Guo Jun
- Nature Nanotechnology, Vol. 9, Issue 5
Thermoelectric properties of single-layered SnSe sheet
journal, January 2015
- Wang, Fancy Qian; Zhang, Shunhong; Yu, Jiabing
- Nanoscale, Vol. 7, Issue 38
From Bonding Asymmetry to Anharmonic Rattling in Cu 12 Sb 4 S 13 Tetrahedrites: When Lone-Pair Electrons Are Not So Lonely
journal, May 2015
- Lai, Wei; Wang, Yuxing; Morelli, Donald T.
- Advanced Functional Materials, Vol. 25, Issue 24
Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
journal, January 1934
- Koopmans, T.
- Physica, Vol. 1, Issue 1-6
High thermoelectric performance in two-dimensional graphyne sheets predicted by first-principles calculations
journal, January 2015
- Tan, Xiaojian; Shao, Hezhu; Hu, Tianqi
- Physical Chemistry Chemical Physics, Vol. 17, Issue 35
Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study
journal, July 2017
- Zhang, J.; Liu, H. J.; Cheng, L.
- Scientific Reports, Vol. 7, Issue 1
High Thermoelectric Performance SnTe–In 2 Te 3 Solid Solutions Enabled by Resonant Levels and Strong Vacancy Phonon Scattering
journal, November 2015
- Tan, Gangjian; Zeier, Wolfgang G.; Shi, Fengyuan
- Chemistry of Materials, Vol. 27, Issue 22
Structure of the valence bands of zinc-blende-type semiconductors
journal, April 1975
- Pantelides, Sokrates T.; Harrison, Walter A.
- Physical Review B, Vol. 11, Issue 8
Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics
journal, July 2014
- Xia, Fengnian; Wang, Han; Jia, Yichen
- Nature Communications, Vol. 5, Issue 1
Resonant bonding leads to low lattice thermal conductivity
journal, April 2014
- Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei
- Nature Communications, Vol. 5, Issue 1
High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
journal, July 2014
- Qiao, Jingsi; Kong, Xianghua; Hu, Zhi-Xin
- Nature Communications, Vol. 5, Issue 1
Tight-binding theory of molecules and solids
journal, January 1989
- Harrison, W. A.
- Pure and Applied Chemistry, Vol. 61, Issue 12
Ultralow Thermal Conductivity in Full Heusler Semiconductors
text, January 2016
- He, Jiangang; Amsler, Maximilian; Xia, Yi
- American Physical Society
Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions
journal, January 2015
- Zhang, Shengli; Yan, Zhong; Li, Yafei
- Angewandte Chemie, Vol. 127, Issue 10
Semiconducting Group 15 Monolayers: A Broad Range of Band Gaps and High Carrier Mobilities
journal, December 2015
- Zhang, Shengli; Xie, Meiqiu; Li, Fengyu
- Angewandte Chemie, Vol. 128, Issue 5
Concerted Rattling in CsAg 5 Te 3 Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance
journal, August 2016
- Lin, Hua; Tan, Gangjian; Shen, Jin‐Ni
- Angewandte Chemie, Vol. 128, Issue 38
High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
text, January 2014
- Qiao, Jingsi; Kong, Xianghua; Hu, Zhi-Xin
- arXiv
Semiconducting layered blue phosphorus: A computational study
text, January 2014
- Zhu, Zhen; Tomanek, David
- arXiv
Enhanced thermoelectric performance of phosphorene by strain-induced band convergence
text, January 2014
- Lv, H. Y.; Lu, W. J.; Shao, D. F.
- arXiv
Strong Thermal Transport Anisotropy and Strain Modulation in Single-Layer Phosphorene
text, January 2014
- Ong, Zhun-Yong; Cai, Yongqing; Zhang, Gang
- arXiv
Thermoelectric power of bulk black-phosphorus
text, January 2014
- Flores, Eduardo; Ares, Jose R.; Castellanos-Gomez, Andres
- arXiv
Highly Anistoropic Thermal Conductivity of Arsenene: An ab initio Study
text, January 2015
- Zeraati, M.; Allaei, S. M. Vaez; Sarsari, I. Abdolhosseini
- arXiv
Thermal conductivities of phosphorene allotropes from first-principle calculations: a comparative study
preprint, January 2016
- Zhang, J.; Liu, H. J.; Cheng, L.
- arXiv
Temperature dependence of anisotropic thermal conductivity tensor of bulk black phosphorus
text, January 2016
- Sun, Bo; Gu, Xiaokun; Zeng, Qingsheng
- arXiv
Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory
text, January 2005
- Wu, Xifan; Vanderbilt, David; Hamann, D. R.
- arXiv
Physically founded phonon dispersions of few-layer materials and the case of borophene [Supplemental information]
other, November 2015
- Carrete, Jesus; Li, Wu; Mingo, Natalio
- Materials Research Letters, Vol. 4, 2 p.
Works referencing / citing this record:
A Review of Strategies for Developing Promising Thermoelectric Materials by Controlling Thermal Conduction
journal, May 2019
- Yin, Yinong; Baskaran, Karthikeyan; Tiwari, Ashutosh
- physica status solidi (a), Vol. 216, Issue 14
The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures
journal, January 2018
- Xu, Ke; Xu, Yuanfeng; Zhang, Hao
- Physical Chemistry Chemical Physics, Vol. 20, Issue 48
Two dimensional allotropes of arsenene with a wide range of high and anisotropic carrier mobility
journal, January 2018
- Jamdagni, Pooja; Thakur, Anil; Kumar, Ashok
- Physical Chemistry Chemical Physics, Vol. 20, Issue 47
Band offsets in new BN/BX (X = P, As, Sb) lateral heterostructures based on bond-orbital theory
journal, January 2018
- Zhou, Wenhan; Liu, Xuhai; Hu, Xuemin
- Nanoscale, Vol. 10, Issue 34
High thermoelectric efficiency in monolayer PbI 2 from 300 K to 900 K
journal, January 2019
- Peng, Bo; Mei, Haodong; Zhang, Hao
- Inorganic Chemistry Frontiers, Vol. 6, Issue 4
Layered Tl 2 O: a model thermoelectric material
journal, January 2019
- Huang, H. H.; Xing, Guangzong; Fan, Xiaofeng
- Journal of Materials Chemistry C, Vol. 7, Issue 17
Two-dimensional Blue-AsP monolayers with tunable direct band gap and ultrahigh carrier mobility show promising high-performance photovoltaic properties
journal, January 2019
- Cai, Xinyong; Chen, Yuanzheng; Sun, Bai
- Nanoscale, Vol. 11, Issue 17
Ultrahigh electron mobility induced by strain engineering in direct semiconductor monolayer Bi 2 TeSe 2
journal, January 2019
- Lu, Zixuan; Wu, Yu; Xu, Yuanfeng
- Nanoscale, Vol. 11, Issue 43
Hydrogenation: An effective strategy to improve the thermoelectric properties of multilayer silicene
journal, June 2019
- Li, Y. F.; Tang, G. H.; Fu, B.
- Physical Review B, Vol. 99, Issue 23
Promise and Challenge of Phosphorus in Science, Technology, and Application
journal, September 2018
- Han, Xinpeng; Han, Jinpeng; Liu, Cheng
- Advanced Functional Materials, Vol. 28, Issue 45
Strain engineering of the lattice vibration modes in monolayer black phosphorus
journal, November 2019
- Zhang, Liang; Li, Hai; Sun, Changqing
- Journal of Raman Spectroscopy, Vol. 51, Issue 2
First-Principles Calculations of Angular and Strain Dependence on Effective Masses of Two-Dimensional Phosphorene Analogues (Monolayer α-Phase Group-IV Monochalcogenides MX)
journal, February 2019
- Xu, Yuanfeng; Xu, Ke; Zhang, Hao
- Molecules, Vol. 24, Issue 3
Thermoelectric properties of Janus MXY (M = Pd, Pt; X, Y = S, Se, Te) transition-metal dichalcogenide monolayers from first principles
journal, January 2020
- Tao, Wang-Li; Lan, Jun-Qing; Hu, Cui-E
- Journal of Applied Physics, Vol. 127, Issue 3
Ultrasensitive plasmonic biosensors based on halloysite nanotubes/MoS 2 /black phosphorus hybrid architectures
journal, January 2019
- Jia, Guang Yi; Huang, Zhen Xian; Zhang, Yong Liang
- Journal of Materials Chemistry C, Vol. 7, Issue 13
Two Dimensional Allotropes of Arsenene with Wide Range of High and Anisotropic Carrier Mobility
text, January 2018
- Jamdagni, Pooja; Thakur, Anil; Kumar, Ashok
- arXiv