A tight-binding model for MoS2 monolayers

被引：91

作者：

Ridolfi, E. ^{[1
]}

Le, D. ^{[2
]}

Rahman, T. S. ^{[2
]}

Mucciolo, E. R. ^{[2
]}

Lewenkopf, C. H. ^{[1
]}

机构：

[1] Univ Fed Fluminense, Inst Fis, BR-24210346 Niteroi, RJ, Brazil

[2] Univ Cent Florida, Dept Phys, Orlando, FL 32816 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2015年 / 27卷 / 36期

关键词：

MoS2; band structure; tight-binding model; transition metal dichalcogenides; TRANSITION-METAL DICHALCOGENIDES; SINGLE-LAYER MOS2; BAND-STRUCTURES; PHOTOLUMINESCENCE; SEMICONDUCTORS; STATES; GAP;

D O I：

10.1088/0953-8984/27/36/365501

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We propose an accurate tight-binding parametrization for the band structure of MoS2 monolayers near the main energy gap. We introduce a generic and straightforward derivation for the band energies equations that could be employed for other monolayer dichalcogenides. A parametrization that includes spin-orbit coupling is also provided. The proposed set of model parameters reproduce both the correct orbital compositions and location of valence and conductance band in comparison with ab initio calculations. The model gives a suitable starting point for realistic large-scale atomistic electronic transport calculations.

引用

页数：21

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