Electronic and optical properties of novel carbon allotropes
Abstract
The vibrational properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were studied by first-principles calculations. Results of phonon calculations demonstrate that these exotic carbon allotropes are dynamically stable. The bulk T12 phase is an indirect-gap semiconductor having a quasiparticle (QP) bandgap of ~5.19 eV. When the bulk material transforms to a two-dimensional (2D) phase, the monolayer and double-layer PG become quasi-direct gap semiconductors with smaller QP bandgaps of ~4.48 eV and ~3.67 eV, respectively. Furthermore, the partial charge density analysis indicates that the 2D phases retain part of the electronic characteristics of the T12 phase. The linear photon energy-dependent dielectric functions and related optical properties including refractive index, extinction coefficient, absorption spectrum, reflectivity, and energy-loss spectrum were also computed and discussed. Additionally, the chemical stability of monolayer PG and the electronic and optical properties of double-side hydrogenated monolayer PG were also investigated. Furthermore, the results obtained from our calculations are beneficial to practical applications of these exotic carbon allotropes in optoelectronics and electronics.
- Authors:
-
- Fudan Univ., Shanghai (China)
- Fudan Univ., Shanghai (China); Key Lab. for Information Science of Electromagnetic Waves (MoE), Shanghai (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- National Taiwan Univ., Taipei (Taiwan)
- National Center for High-Performance Computing, Hsinchu (Taiwan); National Chung Hsing Univ., Taichung (Taiwan)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1249348
- Alternate Identifier(s):
- OSTI ID: 1334846
- Report Number(s):
- IS-J-8968
Journal ID: ISSN 0008-6223; PII: S0008622316300665
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Carbon
- Additional Journal Information:
- Journal Volume: 101; Journal Issue: C; Journal ID: ISSN 0008-6223
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Wang, Zhanyu, Dong, F., Shen, B., Zhang, R. J., Zheng, Y. X., Chen, L. Y., Wang, S. Y., Wang, C. Z., Ho, K. M., Fan, Yuan -Jia, Jin, Bih -Yaw, and Su, Wan -Sheng. Electronic and optical properties of novel carbon allotropes. United States: N. p., 2016.
Web. doi:10.1016/j.carbon.2016.01.078.
Wang, Zhanyu, Dong, F., Shen, B., Zhang, R. J., Zheng, Y. X., Chen, L. Y., Wang, S. Y., Wang, C. Z., Ho, K. M., Fan, Yuan -Jia, Jin, Bih -Yaw, & Su, Wan -Sheng. Electronic and optical properties of novel carbon allotropes. United States. https://doi.org/10.1016/j.carbon.2016.01.078
Wang, Zhanyu, Dong, F., Shen, B., Zhang, R. J., Zheng, Y. X., Chen, L. Y., Wang, S. Y., Wang, C. Z., Ho, K. M., Fan, Yuan -Jia, Jin, Bih -Yaw, and Su, Wan -Sheng. Fri .
"Electronic and optical properties of novel carbon allotropes". United States. https://doi.org/10.1016/j.carbon.2016.01.078. https://www.osti.gov/servlets/purl/1249348.
@article{osti_1249348,
title = {Electronic and optical properties of novel carbon allotropes},
author = {Wang, Zhanyu and Dong, F. and Shen, B. and Zhang, R. J. and Zheng, Y. X. and Chen, L. Y. and Wang, S. Y. and Wang, C. Z. and Ho, K. M. and Fan, Yuan -Jia and Jin, Bih -Yaw and Su, Wan -Sheng},
abstractNote = {The vibrational properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were studied by first-principles calculations. Results of phonon calculations demonstrate that these exotic carbon allotropes are dynamically stable. The bulk T12 phase is an indirect-gap semiconductor having a quasiparticle (QP) bandgap of ~5.19 eV. When the bulk material transforms to a two-dimensional (2D) phase, the monolayer and double-layer PG become quasi-direct gap semiconductors with smaller QP bandgaps of ~4.48 eV and ~3.67 eV, respectively. Furthermore, the partial charge density analysis indicates that the 2D phases retain part of the electronic characteristics of the T12 phase. The linear photon energy-dependent dielectric functions and related optical properties including refractive index, extinction coefficient, absorption spectrum, reflectivity, and energy-loss spectrum were also computed and discussed. Additionally, the chemical stability of monolayer PG and the electronic and optical properties of double-side hydrogenated monolayer PG were also investigated. Furthermore, the results obtained from our calculations are beneficial to practical applications of these exotic carbon allotropes in optoelectronics and electronics.},
doi = {10.1016/j.carbon.2016.01.078},
journal = {Carbon},
number = C,
volume = 101,
place = {United States},
year = {Fri Jan 22 00:00:00 EST 2016},
month = {Fri Jan 22 00:00:00 EST 2016}
}
Web of Science
Works referenced in this record:
Penta-graphene: A new carbon allotrope
journal, February 2015
- Zhang, Shunhong; Zhou, Jian; Wang, Qian
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 8
Recent development in 2D materials beyond graphene
journal, August 2015
- Gupta, Ankur; Sakthivel, Tamilselvan; Seal, Sudipta
- Progress in Materials Science, Vol. 73
Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene
journal, March 2013
- Butler, Sheneve Z.; Hollen, Shawna M.; Cao, Linyou
- ACS Nano, Vol. 7, Issue 4, p. 2898-2926
Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials
journal, February 2011
- Coleman, J. N.; Lotya, M.; O'Neill, A.
- Science, Vol. 331, Issue 6017, p. 568-571
Honeycomb Carbon: A Review of Graphene
journal, January 2010
- Allen, Matthew J.; Tung, Vincent C.; Kaner, Richard B.
- Chemical Reviews, Vol. 110, Issue 1, p. 132-145
2D materials: to graphene and beyond
journal, January 2011
- Mas-Ballesté, Rubén; Gómez-Navarro, Cristina; Gómez-Herrero, Julio
- Nanoscale, Vol. 3, Issue 1
Advances in 2D boron nitride nanostructures: nanosheets, nanoribbons, nanomeshes, and hybrids with graphene
journal, January 2012
- Lin, Yi; Connell, John W.
- Nanoscale, Vol. 4, Issue 22
The super materials that could trump graphene
journal, June 2015
- Gibney, Elizabeth
- Nature, Vol. 522, Issue 7556
Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene
journal, September 2014
- Dávila, M. E.; Xian, L.; Cahangirov, S.
- New Journal of Physics, Vol. 16, Issue 9
Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility
journal, March 2014
- Liu, Han; Neal, Adam T.; Zhu, Zhen
- ACS Nano, Vol. 8, Issue 4
Two-Dimensional Dielectric Nanosheets: Novel Nanoelectronics From Nanocrystal Building Blocks
journal, October 2011
- Osada, Minoru; Sasaki, Takayoshi
- Advanced Materials, Vol. 24, Issue 2, p. 210-228
Graphene-Like Two-Dimensional Materials
journal, January 2013
- Xu, Mingsheng; Liang, Tao; Shi, Minmin
- Chemical Reviews, Vol. 113, Issue 5, p. 3766-3798
Pentagonal monolayer crystals of carbon, boron nitride, and silver azide
journal, September 2015
- Yagmurcukardes, M.; Sahin, H.; Kang, J.
- Journal of Applied Physics, Vol. 118, Issue 10
When is 6 less than 5? Penta- to hexa-graphene transition
journal, January 2016
- Cranford, S. W.
- Carbon, Vol. 96
Recent developments in 2D layered inorganic nanomaterials for sensing
journal, January 2015
- Kannan, Padmanathan Karthick; Late, Dattatray J.; Morgan, Hywel
- Nanoscale, Vol. 7, Issue 32
Low-frequency noise in MoSe 2 field effect transistors
journal, February 2015
- Das, Suprem R.; Kwon, Jiseok; Prakash, Abhijith
- Applied Physics Letters, Vol. 106, Issue 8
Novel and Enhanced Optoelectronic Performances of Multilayer MoS 2 -WS 2 Heterostructure Transistors
journal, September 2014
- Huo, Nengjie; Kang, Jun; Wei, Zhongming
- Advanced Functional Materials, Vol. 24, Issue 44
Three dimensional graphene based materials: Synthesis and applications from energy storage and conversion to electrochemical sensor and environmental remediation
journal, July 2015
- Wang, Hou; Yuan, Xingzhong; Zeng, Guangming
- Advances in Colloid and Interface Science, Vol. 221
Pentaheptite Modifications of the Graphite Sheet
journal, November 2000
- Deza, M.; Fowler, P. W.; Shtogrin, M.
- Journal of Chemical Information and Computer Sciences, Vol. 40, Issue 6
Tetragonal Allotrope of Group 14 Elements
journal, July 2012
- Zhao, Zhisheng; Tian, Fei; Dong, Xiao
- Journal of the American Chemical Society, Vol. 134, Issue 30
A comparative density functional study on electrical properties of layered penta-graphene
journal, October 2015
- Yu, Zhi Gen; Zhang, Yong-Wei
- Journal of Applied Physics, Vol. 118, Issue 16
Thermal conductivity of penta-graphene from molecular dynamics study
journal, October 2015
- Xu, Wen; Zhang, Gang; Li, Baowen
- The Journal of Chemical Physics, Vol. 143, Issue 15
Systematics of Toroidal, Helically-Coiled Carbon Nanotubes, High-genus Fullernens, and Other Exotic Graphitic Materials
journal, January 2011
- Chuang, C.; Fan, Y. C.; Jin, B. Y.
- Procedia Engineering, Vol. 14
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
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
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
First-principles calculations of the ferroelastic transition between rutile-type and -type at high pressures
journal, October 2008
- Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao
- Physical Review B, Vol. 78, Issue 13
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 124, Issue 21
Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002
- Onida, Giovanni; Reining, Lucia; Rubio, Angel
- Reviews of Modern Physics, Vol. 74, Issue 2
wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008
- Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su
- Computer Physics Communications, Vol. 178, Issue 9
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000
- Henkelman, Graeme; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
- Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
Atomically Thin A New Direct-Gap Semiconductor
journal, September 2010
- Mak, Kin Fai; Lee, Changgu; Hone, James
- Physical Review Letters, Vol. 105, Issue 13, Article No.136805
Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials
journal, August 2015
- Choi, Jin-Ho; Cui, Ping; Lan, Haiping
- Physical Review Letters, Vol. 115, Issue 6
Works referencing / citing this record:
A first-principles study of stable few-layer penta-silicene
journal, January 2016
- Aierken, Yierpan; Leenaerts, Ortwin; Peeters, François M.
- Physical Chemistry Chemical Physics, Vol. 18, Issue 27
The effect of oxidation on the electronic properties of penta-graphene: first-principles calculation
journal, January 2019
- Li, Lin; Jin, Kaixuan; Du, Chunyan
- RSC Advances, Vol. 9, Issue 15
Two novel superhard carbon allotropes with honeycomb structures
journal, October 2019
- Zhang, Wei; Chai, Changchun; Fan, Qingyang
- Journal of Applied Physics, Vol. 126, Issue 14
Boron‐ and nitrogen‐doped penta‐graphene as a promising material for hydrogen storage: A computational study
journal, May 2019
- Sathishkumar, Nadaraj; Wu, Shiuan‐Yau; Chen, Hsin‐Tsung
- International Journal of Energy Research, Vol. 43, Issue 9
First-principles investigation of adsorption behaviors of small molecules on penta-graphene
journal, September 2018
- Qin, Hongbo; Feng, Chuang; Luan, Xinghe
- Nanoscale Research Letters, Vol. 13, Issue 1
Chemical Functionalization of Pentagermanene Leads to Stabilization and Tunable Electronic Properties by External Tensile Strain
journal, January 2017
- Zhao, Jun; Zeng, Hui
- ACS Omega, Vol. 2, Issue 1
First-principles investigation of adsorption behaviors of small molecules on penta-graphene
journal, September 2018
- Qin, Hongbo; Feng, Chuang; Luan, Xinghe
- Nanoscale Research Letters, Vol. 13, Issue 1