Novel hetero-bilayered materials for photovoltaics
Abstract
The recently synthesized GaS and MoSe2 nanosheets have been used as appropriate substrates for other layered materials, e.g. silicene/GaS heterosheets akin to graphene/BN systems. Here, we have performed a comprehensive first-principles study of the electronic and optical properties of two-dimensional (2D) GaS/MoSe2 hetero-bilayers based on density functional theory (DFT). Here we found almost all proposed GaS/MoSe2 hetero-bilayers in the current study have an indirect band gap from the Γ point to the K point, except for one with a direct band gap at the K point. Tunable band gaps GaS/MoSe2 hetero-bilayers can be controlled by strain modulation. State-of-the-art GW-Bethe–Salpeter method, accounting for electron-electron and electron-hole interactions, has been employed to compute accurate absorbance spectra for layered materials. Compared with its composing GaS and MoSe2 monolayers, GaS/MoSe2 hetero-bilayers show superior behavior on optical absorbance, indicating a stronger visible-light absorption and applications in solar energy harvesting. We foresee that the novel GaS/MoSe2 hetero-bilayers would stimulate the fabrication of materials with unprecedented optical and physico-chemical properties that may apply in nanodevices and photovoltaic cells.
- Authors:
-
- Harbin Institute of Technology (China); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); Central Universities of China
- OSTI Identifier:
- 1565423
- Alternate Identifier(s):
- OSTI ID: 1397336
- Grant/Contract Number:
- AC02-05CH11231; AC05-00OR22750; AUGA5710013115
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Applied Materials Today
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: C; Journal ID: ISSN 2352-9407
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; GaS; MoSe2; density functional theory; two dimensional hetero-structures; optical absorbance
Citation Formats
Zhou, Jia. Novel hetero-bilayered materials for photovoltaics. United States: N. p., 2015.
Web. doi:10.1016/j.apmt.2015.12.001.
Zhou, Jia. Novel hetero-bilayered materials for photovoltaics. United States. https://doi.org/10.1016/j.apmt.2015.12.001
Zhou, Jia. Thu .
"Novel hetero-bilayered materials for photovoltaics". United States. https://doi.org/10.1016/j.apmt.2015.12.001. https://www.osti.gov/servlets/purl/1565423.
@article{osti_1565423,
title = {Novel hetero-bilayered materials for photovoltaics},
author = {Zhou, Jia},
abstractNote = {The recently synthesized GaS and MoSe2 nanosheets have been used as appropriate substrates for other layered materials, e.g. silicene/GaS heterosheets akin to graphene/BN systems. Here, we have performed a comprehensive first-principles study of the electronic and optical properties of two-dimensional (2D) GaS/MoSe2 hetero-bilayers based on density functional theory (DFT). Here we found almost all proposed GaS/MoSe2 hetero-bilayers in the current study have an indirect band gap from the Γ point to the K point, except for one with a direct band gap at the K point. Tunable band gaps GaS/MoSe2 hetero-bilayers can be controlled by strain modulation. State-of-the-art GW-Bethe–Salpeter method, accounting for electron-electron and electron-hole interactions, has been employed to compute accurate absorbance spectra for layered materials. Compared with its composing GaS and MoSe2 monolayers, GaS/MoSe2 hetero-bilayers show superior behavior on optical absorbance, indicating a stronger visible-light absorption and applications in solar energy harvesting. We foresee that the novel GaS/MoSe2 hetero-bilayers would stimulate the fabrication of materials with unprecedented optical and physico-chemical properties that may apply in nanodevices and photovoltaic cells.},
doi = {10.1016/j.apmt.2015.12.001},
journal = {Applied Materials Today},
number = C,
volume = 2,
place = {United States},
year = {Thu Dec 31 00:00:00 EST 2015},
month = {Thu Dec 31 00:00:00 EST 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 267 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:
Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004
- Novoselov, K. S.
- Science, Vol. 306, Issue 5696, p. 666-669
Two-dimensional gas of massless Dirac fermions in graphene
journal, November 2005
- Novoselov, K. S.; Geim, A. K.; Morozov, S. V.
- Nature, Vol. 438, Issue 7065, p. 197-200
Two-dimensional atomic crystals
journal, July 2005
- Novoselov, K. S.; Jiang, D.; Schedin, F.
- Proceedings of the National Academy of Sciences, Vol. 102, Issue 30, p. 10451-10453
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
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
Graphene Analogues of Inorganic Layered Materials
journal, October 2013
- Rao, C. N. R.; Ramakrishna Matte, H. S. S.; Maitra, Urmimala
- Angewandte Chemie International Edition, Vol. 52, Issue 50
Graphene-analogous low-dimensional materials
journal, October 2013
- Tang, Qing; Zhou, Zhen
- Progress in Materials Science, Vol. 58, Issue 8
An atlas of two-dimensional materials
journal, January 2014
- Miró, Pere; Audiffred, Martha; Heine, Thomas
- Chem. Soc. Rev., Vol. 43, Issue 18
Stable, Single-Layer MX 2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure
journal, April 2012
- Ataca, C.; Şahin, H.; Ciraci, S.
- The Journal of Physical Chemistry C, Vol. 116, Issue 16
Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H- semiconductors ( Mo, W; S, Se, Te)
journal, January 2012
- Yun, Won Seok; Han, S. W.; Hong, Soon Cheol
- Physical Review B, Vol. 85, Issue 3
Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
journal, November 2012
- Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras
- Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712
MoS 2 /MX 2 heterobilayers: bandgap engineering via tensile strain or external electrical field
journal, January 2014
- Lu, Ning; Guo, Hongyan; Li, Lei
- Nanoscale, Vol. 6, Issue 5
Thermally Driven Crossover from Indirect toward Direct Bandgap in 2D Semiconductors: MoSe2 versus MoS2
journal, October 2012
- Tongay, Sefaattin; Zhou, Jian; Ataca, Can
- Nano Letters, Vol. 12, Issue 11, p. 5576-5580
Synthesis of Few-Layer GaSe Nanosheets for High Performance Photodetectors
journal, June 2012
- Hu, PingAn; Wen, Zhenzhong; Wang, Lifeng
- ACS Nano, Vol. 6, Issue 7
GaS and GaSe Ultrathin Layer Transistors
journal, June 2012
- Late, Dattatray J.; Liu, Bin; Luo, Jiajun
- Advanced Materials, Vol. 24, Issue 26
Rapid Characterization of Ultrathin Layers of Chalcogenides on SiO2/Si Substrates
journal, February 2012
- Late, Dattatray J.; Liu, Bin; Matte, H. S. S. Ramakrishna
- Advanced Functional Materials, Vol. 22, Issue 9
Synthesis and Photoresponse of Large GaSe Atomic Layers
journal, May 2013
- Lei, Sidong; Ge, Liehui; Liu, Zheng
- Nano Letters, Vol. 13, Issue 6
Tunable electronic and dielectric behavior of GaS and GaSe monolayers
journal, January 2013
- Ma, Yandong; Dai, Ying; Guo, Meng
- Physical Chemistry Chemical Physics, Vol. 15, Issue 19
Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting
journal, July 2013
- Zhuang, Houlong L.; Hennig, Richard G.
- Chemistry of Materials, Vol. 25, Issue 15
Strong Light-Matter Interactions in Heterostructures of Atomically Thin Films
journal, May 2013
- Britnell, L.; Ribeiro, R. M.; Eckmann, A.
- Science, Vol. 340, Issue 6138
Boron nitride substrates for high-quality graphene electronics
journal, August 2010
- Dean, C. R.; Young, A. F.; Meric, I.
- Nature Nanotechnology, Vol. 5, Issue 10, p. 722-726
Tunable electronic structures of graphene/boron nitride heterobilayers
journal, February 2011
- Fan, Yingcai; Zhao, Mingwen; Wang, Zhenhai
- Applied Physics Letters, Vol. 98, Issue 8
Scanning tunnelling microscopy and spectroscopy of ultra-flat graphene on hexagonal boron nitride
journal, February 2011
- Xue, Jiamin; Sanchez-Yamagishi, Javier; Bulmash, Danny
- Nature Materials, Vol. 10, Issue 4
Emergence of superlattice Dirac points in graphene on hexagonal boron nitride
journal, March 2012
- Yankowitz, Matthew; Xue, Jiamin; Cormode, Daniel
- Nature Physics, Vol. 8, Issue 5
Epitaxial growth of single-domain graphene on hexagonal boron nitride
journal, July 2013
- Yang, Wei; Chen, Guorui; Shi, Zhiwen
- Nature Materials, Vol. 12, Issue 9
Electronic properties of the MoS -WS heterojunction
journal, February 2013
- Kośmider, K.; Fernández-Rossier, J.
- Physical Review B, Vol. 87, Issue 7
Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides
journal, March 2013
- Terrones, Humberto; López-Urías, Florentino; Terrones, Mauricio
- Scientific Reports, Vol. 3, Issue 1
Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials
journal, July 2013
- Bernardi, Marco; Palummo, Maurizia; Grossman, Jeffrey C.
- Nano Letters, Vol. 13, Issue 8, p. 3664-3670
Intriguing electronic properties of two-dimensional MoS 2 /TM 2 CO 2 (TM = Ti, Zr, or Hf) hetero-bilayers: type-II semiconductors with tunable band gaps
journal, March 2015
- Li, Xinru; Dai, Ying; Ma, Yandong
- Nanotechnology, Vol. 26, Issue 13
Tunable band gaps in silicene–MoS2heterobilayers
journal, January 2014
- Gao, N.; Li, J. C.; Jiang, Q.
- Phys. Chem. Chem. Phys., Vol. 16, Issue 23
Two-Dimensional Si Nanosheets with Local Hexagonal Structure on a MoS 2 Surface
journal, December 2013
- Chiappe, Daniele; Scalise, Emilio; Cinquanta, Eugenio
- Advanced Materials, Vol. 26, Issue 13
Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
journal, August 2014
- Ugeda, Miguel M.; Bradley, Aaron J.; Shi, Su-Fei
- Nature Materials, Vol. 13, Issue 12
Electronic structures and optical properties of realistic transition metal dichalcogenide heterostructures from first principles
journal, August 2013
- Komsa, Hannu-Pekka; Krasheninnikov, Arkady V.
- Physical Review B, Vol. 88, Issue 8
Electronic structures of silicene/GaS heterosheets
journal, July 2013
- Ding, Yi; Wang, Yanli
- Applied Physics Letters, Vol. 103, 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
Implementation and performance of the frequency-dependent method within the PAW framework
journal, July 2006
- Shishkin, M.; Kresse, G.
- Physical Review B, Vol. 74, Issue 3
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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
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
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006
- Grimme, Stefan
- Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
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
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
First-Principles Optical Spectra for Centers in MgO
journal, March 2012
- Rinke, Patrick; Schleife, André; Kioupakis, Emmanouil
- Physical Review Letters, Vol. 108, Issue 12
Optical and energy-loss spectra of the antiferromagnetic transition metal oxides MnO, FeO, CoO, and NiO including quasiparticle and excitonic effects
journal, December 2012
- Rödl, Claudia; Bechstedt, Friedhelm
- Physical Review B, Vol. 86, Issue 23
Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS
journal, July 2013
- Molina-Sánchez, Alejandro; Sangalli, Davide; Hummer, Kerstin
- Physical Review B, Vol. 88, Issue 4
Effects of confinement and environment on the electronic structure and exciton binding energy of MoS from first principles
journal, December 2012
- Komsa, Hannu-Pekka; Krasheninnikov, Arkady V.
- Physical Review B, Vol. 86, Issue 24
A Novel and Functional Single-Layer Sheet of ZnSe
journal, January 2015
- Zhou, Jia; Sumpter, Bobby G.; Kent, Paul R. C.
- ACS Applied Materials & Interfaces, Vol. 7, Issue 3
Thermoelectric performance of MX 2 (M = Mo,W; X = S,Se) monolayers
journal, March 2013
- Huang, Wen; Da, Haixia; Liang, Gengchiau
- Journal of Applied Physics, Vol. 113, Issue 10
Topological Phase Transition in Layered GaS and GaSe
journal, June 2012
- Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlögl, Udo
- Physical Review Letters, Vol. 108, Issue 26
Density functional theory and the band gap problem
journal, March 1985
- Perdew, John P.
- International Journal of Quantum Chemistry, Vol. 28, Issue S19
Orbital analysis of electronic structure and phonon dispersion in MoS , MoSe , WS , and WSe monolayers under strain
journal, November 2013
- Chang, Chung-Huai; Fan, Xiaofeng; Lin, Shi-Hsin
- Physical Review B, Vol. 88, Issue 19
Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene
journal, October 2009
- Yang, Li; Deslippe, Jack; Park, Cheol-Hwan
- Physical Review Letters, Vol. 103, Issue 18
Works referencing / citing this record:
Simple Synthesis of Molybdenum Disulfide/Reduced Graphene Oxide Composite Hollow Microspheres as Supercapacitor Electrode Material
journal, September 2016
- Xiao, Wei; Zhou, Wenjie; Feng, Tong
- Materials, Vol. 9, Issue 9