The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures
Abstract
Two-dimensional (2D) transition metal dichalcogenides (TMDs) MX2 (M = Mo, W; X = S, Se, Te) possess unique properties and novel applications in optoelectronics, valleytronics and quantum computation. In this work, we performed first-principles calculations to investigate the electronic, optical and transport properties of the van der Waals (vdW) stacked MX2 heterostructures formed by two individual MX2 monolayers. Here, we found that the so-called Anderson's rule can effectively classify the band structures of heterostructures into three types: straddling, staggered and broken gap. The broken gap is gapless, while the other two types possess direct (straddling, staggered) or indirect (staggered) band gaps. The indirect band gaps are formed by the relatively higher energy level of Te-d orbitals or the interlayer couplings of M or X atoms. For a large part of the formed MX2 heterostructures, the conduction band maximum (CBM) and valence band minimum (VBM) reside in two separate monolayers, thus the electron–hole pairs are spatially separated, which may lead to bound excitons with extended lifetimes. The carrier mobilities, which depend on three competitive factors, i.e. elastic modulus, effective mass and deformation potential constant, show larger values for electrons of MX2 heterostructures compared to their constituent monolayers. Finally, the calculated opticalmore »
- Authors:
-
[1];
[2];
[1];
[3];
- Fudan Univ., Shanghai (China). Dept. of Optical Science and Engineering, Key Lab. of Micro and Nano Photonic Structures (MoE) and Key Lab. for Information Science of Electromagnetic Waves (MoE)
- Chinese Academy of Sciences (CAS), Beijing (China). Ningbo Inst. of Materials Technology and Engineering
- Fudan Univ., Shanghai (China). State Key Lab. of ASIC and System, Inst. of Advanced Nanodevices, School of Microelectronics
- Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1492062
- Alternate Identifier(s):
- OSTI ID: 1483905
- Report Number(s):
- IS-J 9837
Journal ID: ISSN 1463-9076; PPCPFQ
- Grant/Contract Number:
- 11374063; 11404348; AC02-07CH11358; 320081
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 20; Journal Issue: 48; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Xu, Ke, Xu, Yuanfeng, Zhang, Hao, Peng, Bo, Shao, Hezhu, Ni, Gang, Li, Jing, Yao, Mingyuan, Lu, Hongliang, Zhu, Heyuan, and Soukoulis, Costas M. The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures. United States: N. p., 2018.
Web. doi:10.1039/c8cp05522j.
Xu, Ke, Xu, Yuanfeng, Zhang, Hao, Peng, Bo, Shao, Hezhu, Ni, Gang, Li, Jing, Yao, Mingyuan, Lu, Hongliang, Zhu, Heyuan, & Soukoulis, Costas M. The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures. United States. https://doi.org/10.1039/c8cp05522j
Xu, Ke, Xu, Yuanfeng, Zhang, Hao, Peng, Bo, Shao, Hezhu, Ni, Gang, Li, Jing, Yao, Mingyuan, Lu, Hongliang, Zhu, Heyuan, and Soukoulis, Costas M. Fri .
"The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures". United States. https://doi.org/10.1039/c8cp05522j. https://www.osti.gov/servlets/purl/1492062.
@article{osti_1492062,
title = {The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures},
author = {Xu, Ke and Xu, Yuanfeng and Zhang, Hao and Peng, Bo and Shao, Hezhu and Ni, Gang and Li, Jing and Yao, Mingyuan and Lu, Hongliang and Zhu, Heyuan and Soukoulis, Costas M.},
abstractNote = {Two-dimensional (2D) transition metal dichalcogenides (TMDs) MX2 (M = Mo, W; X = S, Se, Te) possess unique properties and novel applications in optoelectronics, valleytronics and quantum computation. In this work, we performed first-principles calculations to investigate the electronic, optical and transport properties of the van der Waals (vdW) stacked MX2 heterostructures formed by two individual MX2 monolayers. Here, we found that the so-called Anderson's rule can effectively classify the band structures of heterostructures into three types: straddling, staggered and broken gap. The broken gap is gapless, while the other two types possess direct (straddling, staggered) or indirect (staggered) band gaps. The indirect band gaps are formed by the relatively higher energy level of Te-d orbitals or the interlayer couplings of M or X atoms. For a large part of the formed MX2 heterostructures, the conduction band maximum (CBM) and valence band minimum (VBM) reside in two separate monolayers, thus the electron–hole pairs are spatially separated, which may lead to bound excitons with extended lifetimes. The carrier mobilities, which depend on three competitive factors, i.e. elastic modulus, effective mass and deformation potential constant, show larger values for electrons of MX2 heterostructures compared to their constituent monolayers. Finally, the calculated optical properties reveal strong absorption in the ultraviolet region.},
doi = {10.1039/c8cp05522j},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 48,
volume = 20,
place = {United States},
year = {2018},
month = {12}
}
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