Electronic and optical properties of novel carbon allotropes

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

doi:10.1016/j.carbon.2016.01.078

Electronic and optical properties of novel carbon allotropes

Journal Article · Fri Jan 22 00:00:00 EST 2016 · Carbon

DOI:https://doi.org/10.1016/j.carbon.2016.01.078· OSTI ID:1249348

Wang, Zhanyu ^[1]; Dong, F. ^[1]; Shen, B. ^[1]; Zhang, R. J. ^[1]; Zheng, Y. X. ^[1]; Chen, L. Y. ^[1]; ^[2]; Wang, C. Z. ^[3]; Ho, K. M. ^[3]; Fan, Yuan -Jia ^[4]; Jin, Bih -Yaw ^[4]; Su, Wan -Sheng ^[5]

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)

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.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1249348

Alternate ID(s):: OSTI ID: 1334846

Report Number(s):: IS-J--8968; PII: S0008622316300665

Journal Information:: Carbon, Journal Name: Carbon Journal Issue: C Vol. 101; ISSN 0008-6223

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (40)

Novel and Enhanced Optoelectronic Performances of Multilayer MoS ₂ -WS ₂ Heterostructure Transistors Huo, Nengjie; Kang, Jun; Wei, Zhongming Advanced Functional Materials, Vol. 24, Issue 44 https://doi.org/10.1002/adfm.201401504	journal	September 2014
Two-Dimensional Dielectric Nanosheets: Novel Nanoelectronics From Nanocrystal Building Blocks Osada, Minoru; Sasaki, Takayoshi Advanced Materials, Vol. 24, Issue 2, p. 210-228 https://doi.org/10.1002/adma.201103241	journal	October 2011
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
When is 6 less than 5? Penta- to hexa-graphene transition Cranford, S. W. Carbon, Vol. 96 https://doi.org/10.1016/j.carbon.2015.09.092	journal	January 2016
Three dimensional graphene based materials: Synthesis and applications from energy storage and conversion to electrochemical sensor and environmental remediation Wang, Hou; Yuan, Xingzhong; Zeng, Guangming Advances in Colloid and Interface Science, Vol. 221 https://doi.org/10.1016/j.cis.2015.04.005	journal	July 2015
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
Recent development in 2D materials beyond graphene Gupta, Ankur; Sakthivel, Tamilselvan; Seal, Sudipta Progress in Materials Science, Vol. 73 https://doi.org/10.1016/j.pmatsci.2015.02.002	journal	August 2015
Systematics of Toroidal, Helically-Coiled Carbon Nanotubes, High-genus Fullernens, and Other Exotic Graphitic Materials Chuang, C.; Fan, Y. C.; Jin, B. Y. Procedia Engineering, Vol. 14 https://doi.org/10.1016/j.proeng.2011.07.299	journal	January 2011
Pentaheptite Modifications of the Graphite Sheet Deza, M.; Fowler, P. W.; Shtogrin, M. Journal of Chemical Information and Computer Sciences, Vol. 40, Issue 6 https://doi.org/10.1021/ci000010j	journal	November 2000
Graphene-Like Two-Dimensional Materials Xu, Mingsheng; Liang, Tao; Shi, Minmin Chemical Reviews, Vol. 113, Issue 5, p. 3766-3798 https://doi.org/10.1021/cr300263a	journal	January 2013
Honeycomb Carbon: A Review of Graphene Allen, Matthew J.; Tung, Vincent C.; Kaner, Richard B. Chemical Reviews, Vol. 110, Issue 1, p. 132-145 https://doi.org/10.1021/cr900070d	journal	January 2010
Tetragonal Allotrope of Group 14 Elements Zhao, Zhisheng; Tian, Fei; Dong, Xiao Journal of the American Chemical Society, Vol. 134, Issue 30 https://doi.org/10.1021/ja304380p	journal	July 2012
Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene Butler, Sheneve Z.; Hollen, Shawna M.; Cao, Linyou ACS Nano, Vol. 7, Issue 4, p. 2898-2926 https://doi.org/10.1021/nn400280c	journal	March 2013
Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility Liu, Han; Neal, Adam T.; Zhu, Zhen ACS Nano, Vol. 8, Issue 4 https://doi.org/10.1021/nn501226z	journal	March 2014
The super materials that could trump graphene Gibney, Elizabeth Nature, Vol. 522, Issue 7556 https://doi.org/10.1038/522274a	journal	June 2015
Graphene transistors Schwierz, Frank Nature Nanotechnology, Vol. 5, Issue 7 https://doi.org/10.1038/nnano.2010.89	journal	May 2010
2D materials: to graphene and beyond Mas-Ballesté, Rubén; Gómez-Navarro, Cristina; Gómez-Herrero, Julio Nanoscale, Vol. 3, Issue 1 https://doi.org/10.1039/C0NR00323A	journal	January 2011
Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems Ferrari, Andrea C.; Bonaccorso, Francesco; Fal'ko, Vladimir Nanoscale, Vol. 7, Issue 11 https://doi.org/10.1039/C4NR01600A	journal	January 2015
Recent developments in 2D layered inorganic nanomaterials for sensing Kannan, Padmanathan Karthick; Late, Dattatray J.; Morgan, Hywel Nanoscale, Vol. 7, Issue 32 https://doi.org/10.1039/C5NR03633J	journal	January 2015
Advances in 2D boron nitride nanostructures: nanosheets, nanoribbons, nanomeshes, and hybrids with graphene Lin, Yi; Connell, John W. Nanoscale, Vol. 4, Issue 22 https://doi.org/10.1039/c2nr32201c	journal	January 2012
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Low-frequency noise in MoSe ₂ field effect transistors Das, Suprem R.; Kwon, Jiseok; Prakash, Abhijith Applied Physics Letters, Vol. 106, Issue 8 https://doi.org/10.1063/1.4913714	journal	February 2015
Pentagonal monolayer crystals of carbon, boron nitride, and silver azide Yagmurcukardes, M.; Sahin, H.; Kang, J. Journal of Applied Physics, Vol. 118, Issue 10 https://doi.org/10.1063/1.4930086	journal	September 2015
Thermal conductivity of penta-graphene from molecular dynamics study Xu, Wen; Zhang, Gang; Li, Baowen The Journal of Chemical Physics, Vol. 143, Issue 15 https://doi.org/10.1063/1.4933311	journal	October 2015
A comparative density functional study on electrical properties of layered penta-graphene Yu, Zhi Gen; Zhang, Yong-Wei Journal of Applied Physics, Vol. 118, Issue 16 https://doi.org/10.1063/1.4934855	journal	October 2015
Penta-graphene: A new carbon allotrope Zhang, Shunhong; Zhou, Jian; Wang, Qian Proceedings of the National Academy of Sciences, Vol. 112, Issue 8 https://doi.org/10.1073/pnas.1416591112	journal	February 2015
Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene Dávila, M. E.; Xian, L.; Cahangirov, S. New Journal of Physics, Vol. 16, Issue 9 https://doi.org/10.1088/1367-2630/16/9/095002	journal	September 2014
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
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
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
Atomically Thin MoS2 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
Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials Choi, Jin-Ho; Cui, Ping; Lan, Haiping Physical Review Letters, Vol. 115, Issue 6 https://doi.org/10.1103/PhysRevLett.115.066403	journal	August 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials Coleman, J. N.; Lotya, M.; O'Neill, A. Science, Vol. 331, Issue 6017, p. 568-571 https://doi.org/10.1126/science.1194975	journal	February 2011

Cited By (6)

Chemical Functionalization of Pentagermanene Leads to Stabilization and Tunable Electronic Properties by External Tensile Strain Zhao, Jun; Zeng, Hui ACS Omega, Vol. 2, Issue 1 https://doi.org/10.1021/acsomega.6b00439	journal	January 2017
First-principles investigation of adsorption behaviors of small molecules on penta-graphene Qin, Hongbo; Feng, Chuang; Luan, Xinghe Nanoscale Research Letters, Vol. 13, Issue 1 https://doi.org/10.1186/s11671-018-2687-y	journal	September 2018
Boron‐ and nitrogen‐doped penta‐graphene as a promising material for hydrogen storage: A computational study Sathishkumar, Nadaraj; Wu, Shiuan‐Yau; Chen, Hsin‐Tsung International Journal of Energy Research, Vol. 43, Issue 9 https://doi.org/10.1002/er.4639	journal	May 2019
A first-principles study of stable few-layer penta-silicene Aierken, Yierpan; Leenaerts, Ortwin; Peeters, François M. Physical Chemistry Chemical Physics, Vol. 18, Issue 27 https://doi.org/10.1039/c6cp03200a	journal	January 2016
The effect of oxidation on the electronic properties of penta-graphene: first-principles calculation Li, Lin; Jin, Kaixuan; Du, Chunyan RSC Advances, Vol. 9, Issue 15 https://doi.org/10.1039/c9ra00275h	journal	January 2019
Two novel superhard carbon allotropes with honeycomb structures Zhang, Wei; Chai, Changchun; Fan, Qingyang Journal of Applied Physics, Vol. 126, Issue 14 https://doi.org/10.1063/1.5120376	journal	October 2019

Similar Records

Penta-graphene: A new carbon allotrope

Journal Article · Sun Feb 01 19:00:00 EST 2015 · Proceedings of the National Academy of Sciences of the United States of America · OSTI ID:1349048

A comparative density functional study on electrical properties of layered penta-graphene

Journal Article · Wed Oct 28 00:00:00 EDT 2015 · Journal of Applied Physics · OSTI ID:22492879

Properties of the exotic metastable ST12 germanium allotrope

Journal Article · Mon Jan 02 19:00:00 EST 2017 · Nature Communications · OSTI ID:1345973

Related Subjects

36 MATERIALS SCIENCE

Electronic and optical properties of novel carbon allotropes

Citation Formats

References (40)

Cited By (6)

Similar Records

Related Subjects