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The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/c8cp05522j· OSTI ID:1492062
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  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
+ Show Author Affiliations
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.
Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
1492062
Alternate ID(s):
OSTI ID: 1483905
Report Number(s):
IS-J 9837
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 48 Vol. 20; ISSN 1463-9076; ISSN PPCPFQ
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (3)

Remarkable electronic and optical anisotropy of layered 1T’-WTe 2 2D materials journal January 2019
Interlayer hybridization and moiré superlattice minibands for electrons and excitons in heterobilayers of transition-metal dichalcogenides journal March 2019
Investigation of Band Alignment for Hybrid 2D-MoS2/3D-β-Ga2O3 Heterojunctions with Nitridation journal December 2019

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