Electronic and optical properties of ultra-thin 2D tungsten disulfide for photovoltaic applications
Abstract
Atomically thin 2D layered semiconductor materials such as Transition Metal Di-Chalcogenides (TMDCs) have great potential for use as flexible, ultra-thin photovoltaic materials in solar cells due to their favorable photon absorption and electronic transport properties. The electronic properties, such as band structure and bandgap, and optical absorption properties of Tungsten Disulfide (WS2) were obtained from Density Functional Theory (DFT) calculations; the properties of WS2 make it a favorable photovoltaic material. Using these properties, we have modelled, using numerical calculations and simulations, a solar cell based on monolayer and bulk WS2 together with amorphous silicon (a-Si). The maximum efficiency of this cell is 23.26% with VOC of 0.843 V and JSC of 33.49 mA/cm2. The performance of our solar cell is comparable to many commercial cells. The results show how monolayer WS2 can serve as a suitable photovoltaic material, opening possibilities to develop solar cells based on 2D TMDC materials.
- Authors:
-
- Purdue Univ., West Lafayette, IN (United States). School of Electrical & Computer Engineering
- Publication Date:
- Research Org.:
- Stanford Univ., CA (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office
- OSTI Identifier:
- 1579811
- Alternate Identifier(s):
- OSTI ID: 1549311
- Grant/Contract Number:
- EE0004946
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Solar Energy Materials and Solar Cells
- Additional Journal Information:
- Journal Volume: 174; Journal Issue: C; Journal ID: ISSN 0927-0248
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Roy, Sayan, and Bermel, Peter. Electronic and optical properties of ultra-thin 2D tungsten disulfide for photovoltaic applications. United States: N. p., 2018.
Web. doi:10.1016/j.solmat.2017.09.011.
Roy, Sayan, & Bermel, Peter. Electronic and optical properties of ultra-thin 2D tungsten disulfide for photovoltaic applications. United States. https://doi.org/10.1016/j.solmat.2017.09.011
Roy, Sayan, and Bermel, Peter. Tue .
"Electronic and optical properties of ultra-thin 2D tungsten disulfide for photovoltaic applications". United States. https://doi.org/10.1016/j.solmat.2017.09.011. https://www.osti.gov/servlets/purl/1579811.
@article{osti_1579811,
title = {Electronic and optical properties of ultra-thin 2D tungsten disulfide for photovoltaic applications},
author = {Roy, Sayan and Bermel, Peter},
abstractNote = {Atomically thin 2D layered semiconductor materials such as Transition Metal Di-Chalcogenides (TMDCs) have great potential for use as flexible, ultra-thin photovoltaic materials in solar cells due to their favorable photon absorption and electronic transport properties. The electronic properties, such as band structure and bandgap, and optical absorption properties of Tungsten Disulfide (WS2) were obtained from Density Functional Theory (DFT) calculations; the properties of WS2 make it a favorable photovoltaic material. Using these properties, we have modelled, using numerical calculations and simulations, a solar cell based on monolayer and bulk WS2 together with amorphous silicon (a-Si). The maximum efficiency of this cell is 23.26% with VOC of 0.843 V and JSC of 33.49 mA/cm2. The performance of our solar cell is comparable to many commercial cells. The results show how monolayer WS2 can serve as a suitable photovoltaic material, opening possibilities to develop solar cells based on 2D TMDC materials.},
doi = {10.1016/j.solmat.2017.09.011},
journal = {Solar Energy Materials and Solar Cells},
number = C,
volume = 174,
place = {United States},
year = {Tue Sep 25 00:00:00 EDT 2018},
month = {Tue Sep 25 00:00:00 EDT 2018}
}
Web of Science
Works referenced in this record:
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
Synthesis and optical properties of MoS2 and isomorphous nanoclusters in the quantum confinement regime
journal, June 1997
- Wilcoxon, J. P.; Newcomer, P. P.; Samara, G. A.
- Journal of Applied Physics, Vol. 81, Issue 12
Nanosize Semiconductors for Photooxidation
journal, July 2005
- Abrams, B. L.; Wilcoxon, J. P.
- Critical Reviews in Solid State and Materials Sciences, Vol. 30, Issue 3, p. 153-182
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
Tunable band gaps in bilayer transition-metal dichalcogenides
journal, November 2011
- Ramasubramaniam, Ashwin; Naveh, Doron; Towe, Elias
- Physical Review B, Vol. 84, Issue 20
Electronic structure of , , and . I. Band-structure calculations and photoelectron spectroscopy
journal, April 1987
- Coehoorn, R.; Haas, C.; Dijkstra, J.
- Physical Review B, Vol. 35, Issue 12
Single-layer MoS2 transistors
journal, January 2011
- Radisavljevic, B.; Radenovic, A.; Brivio, J.
- Nature Nanotechnology, Vol. 6, Issue 3, p. 147-150
Ultrahigh-Gain Photodetectors Based on Atomically Thin Graphene-MoS2 Heterostructures
journal, January 2014
- Zhang, Wenjing; Chuu, Chih-Piao; Huang, Jing-Kai
- Scientific Reports, Vol. 4, Issue 1
Emerging Photoluminescence in Monolayer MoS2
journal, April 2010
- Splendiani, Andrea; Sun, Liang; Zhang, Yuanbo
- Nano Letters, Vol. 10, Issue 4, p. 1271-1275
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
Achievement of More Than 25% Conversion Efficiency With Crystalline Silicon Heterojunction Solar Cell
journal, November 2014
- Masuko, Keiichiro; Shigematsu, Masato; Hashiguchi, Taiki
- IEEE Journal of Photovoltaics, Vol. 4, Issue 6
Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach
journal, March 2012
- Jiang, Hong
- The Journal of Physical Chemistry C, Vol. 116, Issue 14
Polyhedral and cylindrical structures of tungsten disulphide
journal, December 1992
- Tenne, R.; Margulis, L.; Genut, M.
- Nature, Vol. 360, Issue 6403
Crystal structures of tungsten disulfide and diselenide
journal, October 1987
- Schutte, W. J.; De Boer, J. L.; Jellinek, F.
- Journal of Solid State Chemistry, Vol. 70, Issue 2
The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties
journal, May 1969
- Wilson, J. A.; Yoffe, A. D.
- Advances in Physics, Vol. 18, Issue 73
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Origin of Indirect Optical Transitions in Few-Layer MoS 2 , WS 2 , and WSe 2
journal, October 2013
- Zhao, Weijie; Ribeiro, R. M.; Toh, Minglin
- Nano Letters, Vol. 13, Issue 11
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
The GW method
journal, March 1998
- Aryasetiawan, F.; Gunnarsson, O.
- Reports on Progress in Physics, Vol. 61, Issue 3
Band structure tunability in MoS under interlayer compression: A DFT and study
journal, June 2013
- Espejo, C.; Rangel, T.; Romero, A. H.
- Physical Review B, Vol. 87, Issue 24
Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS
journal, May 2012
- Cheiwchanchamnangij, Tawinan; Lambrecht, Walter R. L.
- Physical Review B, Vol. 85, Issue 20
Kramers-Kronig analysis of the reflectivity spectra of 2H-MoS 2 , 2H-MoSe 2 and 2H-MoTe 2
journal, March 1979
- Beal, A. R.; Hughes, H. P.
- Journal of Physics C: Solid State Physics, Vol. 12, Issue 5
Characterization of n-Type Semiconducting Tungsten Disulfide Photoanodes in Aqueous and Nonaqueous Electrolyte Solutions
journal, January 1982
- Baglio, Joseph A.
- Journal of The Electrochemical Society, Vol. 129, Issue 7
Optical and photoconductive properties of discharge‐produced amorphous silicon
journal, December 1977
- Zanzucchi, P. J.; Wronski, C. R.; Carlson, D. E.
- Journal of Applied Physics, Vol. 48, Issue 12
High-performance photocurrent generation from two-dimensional WS 2 field-effect transistors
journal, May 2014
- Hwan Lee, Seung; Lee, Daeyeong; Sik Hwang, Wan
- Applied Physics Letters, Vol. 104, Issue 19
Investigation of Band-Offsets at Monolayer–Multilayer MoS 2 Junctions by Scanning Photocurrent Microscopy
journal, March 2015
- Howell, Sarah L.; Jariwala, Deep; Wu, Chung-Chiang
- Nano Letters, Vol. 15, Issue 4
High Performance Field-Effect Transistor Based on Multilayer Tungsten Disulfide
journal, October 2014
- Liu, Xue; Hu, Jin; Yue, Chunlei
- ACS Nano, Vol. 8, Issue 10
High-mobility and air-stable single-layer WS2 field-effect transistors sandwiched between chemical vapor deposition-grown hexagonal BN films
journal, June 2015
- Iqbal, M. Waqas; Iqbal, M. Zahir; Khan, M. Farooq
- Scientific Reports, Vol. 5, Issue 1
Carrier drift-mobilities and solar cell models for amorphous and nanocrystalline silicon
journal, January 2009
- Schiff, Eric A.
- MRS Proceedings, Vol. 1153
Photovoltaic principles
journal, April 2002
- Green, Martin A.
- Physica E: Low-dimensional Systems and Nanostructures, Vol. 14, Issue 1-2
Design of GaAs Solar Cells Operating Close to the Shockley–Queisser Limit
journal, April 2013
- Wang, Xufeng; Khan, Mohammad Ryyan; Gray, Jeffery L.
- IEEE Journal of Photovoltaics, Vol. 3, Issue 2
Current-voltage analysis of band tail effects in CZTSSe through numerical simulation
conference, June 2015
- Moore, James E.; Hages, Charles J.; Carter, Nathaniel J.
- 2015 IEEE 42nd Photovoltaic Specialists Conference (PVSC), 2015 IEEE 42nd Photovoltaic Specialist Conference (PVSC)
Photonics and optoelectronics of 2D semiconductor transition metal dichalcogenides
journal, March 2016
- Mak, Kin Fai; Shan, Jie
- Nature Photonics, Vol. 10, Issue 4
Carrier recombination and lifetime in highly doped silicon
journal, June 1983
- Fossum, J. G.; Mertens, R. P.; Lee, D. S.
- Solid-State Electronics, Vol. 26, Issue 6
Modeling of carrier mobility against carrier concentration in arsenic-, phosphorus-, and boron-doped silicon
journal, July 1983
- Masetti, G.; Severi, M.; Solmi, S.
- IEEE Transactions on Electron Devices, Vol. 30, Issue 7
Silver thick-film contacts on highly doped n-type silicon emitters: Structural and electronic properties of the interface
journal, March 2003
- Ballif, C.; Huljić, D. M.; Willeke, G.
- Applied Physics Letters, Vol. 82, Issue 12, p. 1878-1880
Recent Advances in Doping of Molybdenum Disulfide: Industrial Applications and Future Prospects
journal, August 2016
- Pham, Viet Phuong; Yeom, Geun Young
- Advanced Materials, Vol. 28, Issue 41
Band Gap Engineering and Layer-by-Layer Mapping of Selenium-Doped Molybdenum Disulfide
journal, December 2013
- Gong, Yongji; Liu, Zheng; Lupini, Andrew R.
- Nano Letters, Vol. 14, Issue 2
Controlled growth and electrical properties of heterojunctions of carbon nanotubes and silicon nanowires
journal, May 1999
- Hu, Jiangtao; Ouyang, Min; Yang, Peidong
- Nature, Vol. 399, Issue 6731, p. 48-51
Coaxial silicon nanowires as solar cells and nanoelectronic power sources
journal, October 2007
- Tian, Bozhi; Zheng, Xiaolin; Kempa, Thomas J.
- Nature, Vol. 449, Issue 7164, p. 885-889
Multiprobe Characterization of Inversion Charge for Self-Consistent Parameterization of HIT Cells
journal, May 2015
- Chavali, Raghu Vamsi Krishna; Khatavkar, Sanchit; Kannan, C. V.
- IEEE Journal of Photovoltaics, Vol. 5, Issue 3
Extraordinary Room-Temperature Photoluminescence in Triangular WS 2 Monolayers
journal, December 2012
- Gutiérrez, Humberto R.; Perea-López, Nestor; Elías, Ana Laura
- Nano Letters, Vol. 13, Issue 8
Tungsten Sulfide Enhancing Solar-Driven Hydrogen Production from Silicon Nanowires
journal, June 2014
- Huang, Zhipeng; Wang, Chifang; Chen, Zhibo
- ACS Applied Materials & Interfaces, Vol. 6, Issue 13
Flexible flux plane simulations of parasitic absorption in nanoplasmonic thin-film silicon solar cells
journal, January 2015
- Chung, H.; Jung, K-Y; Bermel, P.
- Optical Materials Express, Vol. 5, Issue 9
Electron-Doping-Enhanced Trion Formation in Monolayer Molybdenum Disulfide Functionalized with Cesium Carbonate
journal, April 2014
- Lin, Jia Dan; Han, Cheng; Wang, Fei
- ACS Nano, Vol. 8, Issue 5
Works referencing / citing this record:
Large-scale surfactant-free synthesis of WS 2 nanosheets: an investigation into the detailed reaction chemistry of colloidal precipitation and their application as an anode material for lithium-ion and sodium-ion batteries
journal, January 2020
- Sharma, Poonam; Kumar, Ananya; Bankuru, Siresha
- New Journal of Chemistry, Vol. 44, Issue 4
Preparation and Tribological Properties of WS2 Hexagonal Nanoplates and Nanoflowers
journal, June 2019
- Zhang, Xianghua; Wang, Jiangtao; Xu, Hongxiang
- Nanomaterials, Vol. 9, Issue 6
Tuning the electronic, optical and structural properties of GaS/C2N van der Waals heterostructure for photovoltaic application: first-principle calculations
journal, February 2020
- Tsoeu, Seiso Emmanuel; Opoku, Francis; Govender, Penny Poomani
- SN Applied Sciences, Vol. 2, Issue 3
Preparation and Tribological Properties of WS2 Hexagonal Nanoplates and Nanoflowers
journal, June 2019
- Zhang, Xianghua; Wang, Jiangtao; Xu, Hongxiang
- Nanomaterials, Vol. 9, Issue 6