Electronic, optical and transport properties of van der Waals Transition-metal Dichalcogenides Heterostructures: A First-principle Study

Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX\(_2\) (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX\(_2\) heterostructures to investigate their electronic, optical...

Full description

Saved in:
Bibliographic Details
Published inarXiv.org
Main Authors Xu, Ke, Xu, Yuanfeng, Zhang, Hao, Peng, Bo, Shao, Hezhu, Ni, Gang, Li, Jing, Yao, Mingyuan, Lu, Hongliang, Zhu, Heyuan, Soukoulis, Costas M
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 07.04.2018
Subjects
Band structure
Band structure of solids
Chalcogenides
Conduction bands
Deformation effects
Elastic deformation
First principles
Heterostructures
Holes (electron deficiencies)
Interlayers
Modulus of elasticity
Monolayers
Optical properties
Semiconductor materials
Transition metal compounds
Transport properties
Valence band
Online AccessGet full text

Cover

More Information
Summary:Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX\(_2\) (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX\(_2\) heterostructures to investigate their electronic, optical and transport properties systematically. We perform the so-called Anderson's rule to classify the heterostructures by providing the scheme of the construction of energy band diagrams for the heterostructure consisting of two semiconductor materials. For most of the MX\(_2\) heterostructures, the conduction band maximum (CBM) and valence band minimum (VBM) reside in two separate semiconductors, forming type II band structure, thus the electron-holes pairs are spatially separated. We also find strong interlayer coupling at \(\Gamma\) point after forming MX\(_2\) heterostructures, even leading to the indirect band gap. While the band structure near \(K\) point remain as the independent monolayer. The carrier mobilities of MX\(_2\) heterostructures depend on three decisive factors, elastic modulus, effective mass and deformation potential constant, which are discussed and contrasted with those of monolayer MX\(_2\), respectively.
ISSN:2331-8422