1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications

Peng, Bo; Xu, Ke; Zhang, Hao; Ning, Zeyu; Shao, Hezhu; Ni, Gang; Li, Jing; Zhu, Yongyuan; Zhu, Heyuan; Soukoulis, Costas M.

doi:10.1002/adts.201700005

Title: 1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications

Journal Article · Fri Jan 05 00:00:00 EST 2018 · Advanced Theory and Simulations

DOI:https://doi.org/10.1002/adts.201700005· OSTI ID:1483568

Peng, Bo ^[1]; Xu, Ke ^[1]; Zhang, Hao ^[2]; Ning, Zeyu ^[1]; Shao, Hezhu ^[3]; Ni, Gang ^[1]; Li, Jing ^[1]; Zhu, Yongyuan ^[4]; Zhu, Heyuan ^[1]; Soukoulis, Costas M. ^[5]

Fudan Univ., Shanghai (China)
Fudan Univ., Shanghai (China); Nanjing Univ. (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
Chinese Academy of Sciences (CAS), Ningbo (China)
Nanjing Univ. (China)
Ames Lab. and Iowa State Univ., Ames, IA (United States); Inst. of Electronic Structure and Laser (IESL), Crete (Greece)

Mechanical exfoliation of 2D materials has triggered an explosive interest in lowdimensional material research. We extend this idea to 1D van derWaals materials. Three 1D semiconductors (SbSeI, SbSI and SbSBr) with high stability and novel electronic properties are discovered using first principles calculations. Both the dynamical and the thermal stability of these 1D materials are examined. We demonstrate that their nanowire thinner than 7 Å can be easily obtained by mechanical exfoliation, hydrothermal method or sonochemical method. The bulk-to-1D transition results in dramatic changes in band gap, effective mass and static dielectric constant due to quantum confinement, making 1D SbSeI a highly promising channel material for transistors with gate length shorter than 1 nm. Under small uniaxial strain, these materials are transformed from indirect into direct band gap semiconductors, paving the way for optoelectronic devices and mechanical sensors. Moreover, the thermoelectric performance of these materials is significantly improved over their bulk counterparts. These highly desirable properties render SbSeI, SbSI and SbSBr promising 1D materials for applications in future microelectronics, optoelectronics, mechanical sensors, and thermoelectrics.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: 11374063; 11404348; 2013CBA01505; AC02-07CH11358; 320081

OSTI ID:: 1483568

Alternate ID(s):: OSTI ID: 1416250

Report Number(s):: IS-J-9818

Journal Information:: Advanced Theory and Simulations, Vol. 1, Issue 1; ISSN 2513-0390

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 58 works

Citation information provided by
Web of Science

References (57)

One-dimensional organic lead halide perovskites with efficient bluish white-light emission Yuan, Zhao; Zhou, Chenkun; Tian, Yu Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14051	journal	January 2017
Bismuth chalcohalides and oxyhalides as optoelectronic materials Shi, Hongliang; Ming, Wenmei; Du, Mao-Hua Physical Review B, Vol. 93, Issue 10 https://doi.org/10.1103/PhysRevB.93.104108	journal	March 2016
Measurement of the cleavage energy of graphite Wang, Wen; Dai, Shuyang; Li, Xide Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8853	journal	August 2015
MoS2 transistors with 1-nanometer gate lengths Desai, S. B.; Madhvapathy, S. R.; Sachid, A. B. Science, Vol. 354, Issue 6308 https://doi.org/10.1126/science.aah4698	journal	October 2016
Thin-film Sb2Se3 photovoltaics with oriented one-dimensional ribbons and benign grain boundaries Zhou, Ying; Wang, Liang; Chen, Shiyou Nature Photonics, Vol. 9, Issue 6 https://doi.org/10.1038/nphoton.2015.78	journal	May 2015
Giant Piezoelectric Size Effects in Zinc Oxide and Gallium Nitride Nanowires. A First Principles Investigation Agrawal, Ravi; Espinosa, Horacio D. Nano Letters, Vol. 11, Issue 2 https://doi.org/10.1021/nl104004d	journal	February 2011
Photoconductivity in the Chalcohalide Semiconductor, SbSeI: a New Candidate for Hard Radiation Detection Wibowo, Arief C.; Malliakas, Christos D.; Liu, Zhifu Inorganic Chemistry, Vol. 52, Issue 12 https://doi.org/10.1021/ic401086r	journal	May 2013
Ferroelectric materials for solar energy conversion: photoferroics revisited Butler, Keith T.; Frost, Jarvist M.; Walsh, Aron Energy & Environmental Science, Vol. 8, Issue 3 https://doi.org/10.1039/C4EE03523B	journal	January 2015
Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials Blonsky, Michael N.; Zhuang, Houlong L.; Singh, Arunima K. ACS Nano, Vol. 9, Issue 10 https://doi.org/10.1021/acsnano.5b03394	journal	September 2015
Thermoelectric figure of merit of a one-dimensional conductor Hicks, L. D.; Dresselhaus, M. S. Physical Review B, Vol. 47, Issue 24, p. 16631-16634 https://doi.org/10.1103/PhysRevB.47.16631	journal	June 1993
The Effects of Direct Source-to-Drain Tunneling and Variation in the Body Thickness on (100) and (110) Sub-10-nm Si Double-Gate Transistors Cho, Woo-Suhl; Roy, Kaushik IEEE Electron Device Letters, Vol. 36, Issue 5 https://doi.org/10.1109/LED.2015.2413785	journal	May 2015
New Directions for Low-Dimensional Thermoelectric Materials Dresselhaus, M. S.; Chen, G.; Tang, M. Y. Advanced Materials, Vol. 19, Issue 8, p. 1043-1053 https://doi.org/10.1002/adma.200600527	journal	April 2007
Charge carrier mobility in quasi-one-dimensional systems: Application to a guanine stack Beleznay, F. B.; Bogár, F.; Ladik, J. The Journal of Chemical Physics, Vol. 119, Issue 11 https://doi.org/10.1063/1.1595634	journal	September 2003
Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization Sander, Tobias; Maggio, Emanuele; Kresse, Georg Physical Review B, Vol. 92, Issue 4 https://doi.org/10.1103/PhysRevB.92.045209	journal	July 2015
Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials Ganose, Alex M.; Butler, Keith T.; Walsh, Aron Journal of Materials Chemistry A, Vol. 4, Issue 6 https://doi.org/10.1039/C5TA09612J	journal	January 2016
Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells Butler, Keith T.; McKechnie, Scott; Azarhoosh, Pooya Applied Physics Letters, Vol. 108, Issue 11 https://doi.org/10.1063/1.4943973	journal	March 2016
Stability and Strength of Transition-Metal Tetraborides and Triborides Zhang, R. F.; Legut, D.; Lin, Z. J. Physical Review Letters, Vol. 108, Issue 25 https://doi.org/10.1103/PhysRevLett.108.255502	journal	June 2012
Crystal structures and elastic properties of superhard $Ir N_{2}$ and $Ir N_{3}$ from first principles Wu, Zhi-jian; Zhao, Er-jun; Xiang, Hong-ping Physical Review B, Vol. 76, Issue 5 https://doi.org/10.1103/PhysRevB.76.054115	journal	August 2007
Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct-Gap Semiconductor with High and Anisotropic Carrier Mobility Dai, Jun; Zeng, Xiao Cheng Angewandte Chemie International Edition, Vol. 54, Issue 26 https://doi.org/10.1002/anie.201502107	journal	May 2015
BiSI Micro-Rod Thin Films: Efficient Solar Absorber Electrodes? Hahn, Nathan T.; Self, Jeffrey L.; Mullins, C. Buddie The Journal of Physical Chemistry Letters, Vol. 3, Issue 11 https://doi.org/10.1021/jz300515p	journal	May 2012
Thermoelectric power factor: Enhancement mechanisms and strategies for higher performance thermoelectric materials Mehdizadeh Dehkordi, Arash; Zebarjadi, Mona; He, Jian Materials Science and Engineering: R: Reports, Vol. 97 https://doi.org/10.1016/j.mser.2015.08.001	journal	November 2015
Atomically Thin ${MoS}_{2}$ A New Direct-Gap Semiconductor Mak, Kin Fai; Lee, Changgu; Hone, James Physical Review Letters, Vol. 105, Issue 13, Article No.136805 https://doi.org/10.1103/PhysRevLett.105.136805	journal	September 2010
PIEZOELECTRIC EFFECT IN THE FERROELECTRIC RANGE IN SbSI Berlincourt, D.; Jaffe, Hans; Merz, W. J. Applied Physics Letters, Vol. 4, Issue 3 https://doi.org/10.1063/1.1753963	journal	February 1964
Demicheleite-(I), BiSI, a new mineral from La Fossa Crater, Vulcano, Aeolian Islands, Italy Demartin, F.; Gramaccioli, C. M.; Campostrini, I. Mineralogical Magazine, Vol. 74, Issue 1 https://doi.org/10.1180/minmag.2010.074.1.141	journal	February 2010
Synthesis of novel SbSI nanorods by a hydrothermal method Wang, Chunrui; Tang, Kaibin; Yang, Qing Inorganic Chemistry Communications, Vol. 4, Issue 7 https://doi.org/10.1016/S1387-7003(01)00208-8	journal	July 2001
Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides Ramasubramaniam, Ashwin Physical Review B, Vol. 86, Issue 11 https://doi.org/10.1103/PhysRevB.86.115409	journal	September 2012
Band-Structure Effects in Ultrascaled Silicon Nanowires Gnani, E.; Reggiani, S.; Gnudi, A. IEEE Transactions on Electron Devices, Vol. 54, Issue 9 https://doi.org/10.1109/TED.2007.902901	journal	September 2007
Impact of Body-Thickness-Dependent Band Structure on Scaling of Double-Gate MOSFETs: A DFT/NEGF Study Martinez, A.; Kalna, K.; Sushko, P. V. IEEE Transactions on Nanotechnology, Vol. 8, Issue 2 https://doi.org/10.1109/TNANO.2008.917776	journal	March 2009
Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions Zhang, Shengli; Yan, Zhong; Li, Yafei Angewandte Chemie International Edition, Vol. 54, Issue 10 https://doi.org/10.1002/anie.201411246	journal	January 2015
Electronic and optical properties of SbSBr, SbSI and SbSeI Alward, J. F.; Fong, C. Y.; El-Batanouny, M. Solid State Communications, Vol. 25, Issue 5 https://doi.org/10.1016/0038-1098(78)90964-X	journal	February 1978
Sonochemical preparation of SbSeI gel Nowak, M.; Kauch, B.; Szperlich, P. Ultrasonics Sonochemistry, Vol. 16, Issue 4 https://doi.org/10.1016/j.ultsonch.2009.01.003	journal	April 2009
Phonons and Ferroelectric Phase Transitions in SbSBr and SbSI and Their Solid Solutions Furman, E.; Brafman, O.; Makovsky, J. Physical Review B, Vol. 8, Issue 5 https://doi.org/10.1103/PhysRevB.8.2341	journal	September 1973
Optical properties of Sb(Se,Te)I and photovoltaic applications Tablero, C. Journal of Alloys and Compounds, Vol. 678 https://doi.org/10.1016/j.jallcom.2016.04.036	journal	September 2016
The synthesis of SbSI rodlike crystals with studded pyramids Yang, Qing; Tang, Kaibin; Wang, Chunrui Journal of Crystal Growth, Vol. 233, Issue 4 https://doi.org/10.1016/S0022-0248(01)01643-8	journal	December 2001
Electric Field Effect in Atomically Thin Carbon Films Novoselov, K. S. Science, Vol. 306, Issue 5696, p. 666-669 https://doi.org/10.1126/science.1102896	journal	October 2004
Beyond methylammonium lead iodide: prospects for the emergent field of ns ² containing solar absorbers Ganose, Alex M.; Savory, Christopher N.; Scanlon, David O. Chemical Communications, Vol. 53, Issue 1 https://doi.org/10.1039/C6CC06475B	journal	January 2017
Influence of quantum confinement on the electronic structure of the transition metal sulfide $T$ S $_{2}$ Kuc, A.; Zibouche, N.; Heine, T. Physical Review B, Vol. 83, Issue 24 https://doi.org/10.1103/PhysRevB.83.245213	journal	June 2011
EFFECT OF THE NON‐EQUILIBRIUM CARRIERS ON THE TEMPERATURE HYSTERESIS OF THE PHASE TRANSITION IN SbSI Grekov, A. A.; Rodin, A. I.; Fridkin, V. M. Applied Physics Letters, Vol. 14, Issue 4 https://doi.org/10.1063/1.1652739	journal	February 1969
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Direct Fabrication of Functional Ultrathin Single-Crystal Nanowires from Quasi-One-Dimensional van der Waals Crystals Liu, Xue; Liu, Jinyu; Antipina, Liubov Yu. Nano Letters, Vol. 16, Issue 10 https://doi.org/10.1021/acs.nanolett.6b02453	journal	September 2016
Logic Circuits with Carbon Nanotube Transistors Bachtold, Adrian; Hadley, Peter; Nakanishi, Takeshi Science, Vol. 294, Issue 5545, p. 1317-1320 https://doi.org/10.1126/science.1065824	journal	October 2001
Demicheleite-(Cl), BiSCl, a new mineral from La Fossa crater, Vulcano, Aeolian Islands, Italy Demartin, F.; Gramaccioli, C. M.; Campostrini, I. American Mineralogist, Vol. 94, Issue 7 https://doi.org/10.2138/am.2009.3200	journal	June 2009
Ballistic carbon nanotube field-effect transistors Javey, Ali; Guo, Jing; Wang, Qian Nature, Vol. 424, Issue 6949, p. 654-657 https://doi.org/10.1038/nature01797	journal	August 2003
APPLIED PHYSICS: Enhanced: Moore's Law Forever? Lundstrom, M. Science, Vol. 299, Issue 5604 https://doi.org/10.1126/science.1079567	journal	January 2003
Ab initio approach to structural, electronic, and ferroelectric properties of antimony sulphoiodide Amoroso, Danila; Picozzi, Silvia Physical Review B, Vol. 93, Issue 21 https://doi.org/10.1103/PhysRevB.93.214106	journal	June 2016
Electron-Hole Excitations in Semiconductors and Insulators Rohlfing, Michael; Louie, Steven G. Physical Review Letters, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevLett.81.2312	journal	September 1998
NEW FERROELECTRIC V. VI. VII COMPOUNDS OF THE SbSI TYPE Nitsche, R.; Roetschi, H.; Wild, P. Applied Physics Letters, Vol. 4, Issue 12 https://doi.org/10.1063/1.1753944	journal	June 1964
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
First-principles prediction of charge mobility in carbon and organic nanomaterials Xi, Jinyang; Long, Mengqiu; Tang, Ling Nanoscale, Vol. 4, Issue 15 https://doi.org/10.1039/c2nr30585b	journal	January 2012
Ferroelectricity in SbSI Fatuzzo, E.; Harbeke, G.; Merz, W. J. Physical Review, Vol. 127, Issue 6 https://doi.org/10.1103/PhysRev.127.2036	journal	September 1962
Room-temperature transistor based on a single carbon nanotube Tans, Sander J.; Verschueren, Alwin R. M.; Dekker, Cees Nature, Vol. 393, Issue 6680 https://doi.org/10.1038/29954	journal	May 1998
Sonochemical preparation of SbSI gel Nowak, M.; Szperlich, P.; Bober, Ł. Ultrasonics Sonochemistry, Vol. 15, Issue 5 https://doi.org/10.1016/j.ultsonch.2007.09.003	journal	July 2008
CURRENT SATURATION AND PHOTOFERROELECTRIC EFFECT IN SbSI Fridkin, V. M.; Groshik, I. I.; Lakhovizkaya, V. A. Applied Physics Letters, Vol. 10, Issue 12 https://doi.org/10.1063/1.1728210	journal	June 1967
Photoelectrochemistry of n-type antimony sulfoiodide nanowires Kwolek, Przemysław; Pilarczyk, Kacper; Tokarski, Tomasz Nanotechnology, Vol. 26, Issue 10 https://doi.org/10.1088/0957-4484/26/10/105710	journal	February 2015
Separation of Metallic from Semiconducting Single-Walled Carbon Nanotubes Krupke, Ralph; Hennrich, Frank; Lohneysen, Hilbert V. Science, Vol. 301, Issue 5631, p. 344-347 https://doi.org/10.1126/science.1086534	journal	July 2003
Black phosphorus field-effect transistors Li, Likai; Yu, Yijun; Ye, Guo Jun Nature Nanotechnology, Vol. 9, Issue 5 https://doi.org/10.1038/nnano.2014.35	journal	March 2014
Electron-hole excitations and optical spectra from first principles Rohlfing, Michael; Louie, Steven G. Physical Review B, Vol. 62, Issue 8 https://doi.org/10.1103/PhysRevB.62.4927	journal	August 2000

Cited By (3)

Heavy pnictogen chalcohalides: the synthesis, structure and properties of these rediscovered semiconductors Wlaźlak, Ewelina; Blachecki, Andrzej; Bisztyga-Szklarz, Magdalena Chemical Communications, Vol. 54, Issue 86 https://doi.org/10.1039/c8cc05149f	journal	January 2018
Diverse electronic properties of 2D layered Se-containing materials composed of quasi-1D atomic chains Li, Yawen; Sun, Yuanhui; Na, Guangren Physical Chemistry Chemical Physics, Vol. 22, Issue 4 https://doi.org/10.1039/c9cp05914h	journal	January 2020
Controlled growth of SbSI thin films from amorphous Sb ₂ S ₃ for low-temperature solution processed chalcohalide solar cells Choi, Yong Chan; Hwang, Eunjeong; Kim, Dae-Hwan APL Materials, Vol. 6, Issue 12 https://doi.org/10.1063/1.5058166	journal	December 2018