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

Xu, Ke; Xu, Yuanfeng; Zhang, Hao; Peng, Bo; Shao, Hezhu; Ni, Gang; Li, Jing; Yao, Mingyuan; Lu, Hongliang; Zhu, Heyuan; Soukoulis, Costas M.

doi:10.1039/c8cp05522j

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

Journal Article · 27 December 2018 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/c8cp05522j · OSTI ID:1492062

Xu, Ke ^[1]; Xu, Yuanfeng ^[1];

^[1]; Peng, Bo ^[1];

^[2]; Ni, Gang ^[1];

^[1]; Yao, Mingyuan ^[1];

^[3]; Zhu, Heyuan ^[1]; Soukoulis, Costas M. ^[4]

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

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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1492062

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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