Metallic states by angular dependence in 2H-MoS2 slabs

被引：19

作者：

Ramos, Manuel A. ^{[1
,2
]}

Chianelli, Russell ^{[2
]}

Luis Enriquez-Carrejo, Jose ^{[1
]}

Gonzalez, Gabriel A. ^{[2
]}

Berhault, Gilles ^{[3
]}

机构：

[1] Inst Ingen & Tecnol UACJ, Dept Fis & Matemat, Ciudad Juarez, Chihuahua, Mexico

[2] Univ Texas El Paso, Mat Res & Technol Inst, El Paso, TX 79968 USA

[3] Univ Lyon 1, CNRS, Inst Rech Catalyse & Environm Lyon IRCELYON, F-69100 Villeurbanne, France

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 84卷

关键词：

HRTEM; MoS2; Band structure; Metallic; Semiconductor; SULFIDE CATALYTIC MATERIALS; HYDRODESULFURIZATION CATALYSTS; MOS2; TRANSISTORS; CARBON; FILMS;

D O I：

10.1016/j.commatsci.2013.11.038

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Angular dependence of layered 2H-MoS2 crystallites has been studied by High Resolution Transmission Electron Microscopy (HRTEM) and Density Functional Theory (DFT) revealing the presence of metallic states. Honeycomb-like structures were observed on HRTEM which corresponds to 2H-MoS2 slabs rotating from each other by about 12 degrees with respect to the stacking direction along the c-axis. DFT calculations demonstrated a rapid transition from a semiconductor state to a metallic state near 10 degrees of rotation. Further analysis of the band structure in range of 0 degrees < theta < 90 degrees indicates a reversal state from metallic to semiconductor when rotation reaches 90 degrees. (C) 2013 Published by Elsevier B. V.

引用

页码：18 / 22

页数：5

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