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Title: 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) MX 2 (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 MX 2 heterostructures formed by two individual MX 2 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 MX 2 heterostructures compared to their constituent monolayers.more » Finally, the calculated optical properties reveal strong absorption in the ultraviolet region.« less

Authors:
 [1];  [1]; ORCiD logo [1];  [1]; ORCiD logo [2];  [1]; ORCiD logo [1];  [1]; ORCiD logo [3];  [1];  [4]
  1. 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)
  2. Chinese Academy of Sciences (CAS), Beijing (China). Ningbo Inst. of Materials Technology and Engineering
  3. Fudan Univ., Shanghai (China). State Key Lab. of ASIC and System, Inst. of Advanced Nanodevices, School of Microelectronics
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
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. doi: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. doi:10.1039/c8cp05522j.
@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 (Print)},
issn = {1463-9076},
number = 48,
volume = 20,
place = {United States},
year = {2018},
month = {12}
}

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