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Title: Structural, mechanical and electronic properties of in-plane 1T/2H phase interface of MoS{sub 2} heterostructures

Abstract

Two-dimensional (2D) molybdenum disulfide (MoS{sub 2}) phase hybrid system composed by 2H and 1T phase is a natural metal/semiconductor heterostructures and promised a wide range of potential applications. Here, we report the first principle investigations on the structural, mechanical and electronic properties of hybrid system with armchair (AC) and zigzag (ZZ) interfaces. The ZZ type 1T/2H interface are more energy favorable than AC type interface with 3.39 eV/nm. Similar with that of bulked 1T MoS{sub 2}, the intrinsic strengths of the heterostructures are lower than that of the bulk 2H, especially for that with ZZ interface. Analysis of density of states shows that the electronic properties gradually transmitted from the metallic 1T phase to the semiconducting 2H phase for the structural abrupt interface. The present theoretical results constitute a useful picture for the 2D electronic devices using current MoS{sub 2} 1T/2H heterostructures and provide vital insights into the other 2D hybrid materials.

Authors:
;  [1];  [1];  [2]
  1. School of Physics and Information Engineering, Shanxi Normal University, Linfen, 041004 (China)
  2. Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education, Shanxi Normal University, Linfen, 041004 (China)
Publication Date:
OSTI Identifier:
22492368
Resource Type:
Journal Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 5; Journal Issue: 9; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; DENSITY OF STATES; ELECTRONIC EQUIPMENT; ELECTRONIC STRUCTURE; EV RANGE; HETEROJUNCTIONS; HYBRID SYSTEMS; INTERFACES; MOLYBDENUM SULFIDES; POTENTIALS; SEMICONDUCTOR MATERIALS; TWO-DIMENSIONAL SYSTEMS

Citation Formats

Guo, Xiaoyan, Yang, Guohui, Zhang, Junfeng, Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education, Shanxi Normal University, Linfen, 041004, and Xu, Xiaohong. Structural, mechanical and electronic properties of in-plane 1T/2H phase interface of MoS{sub 2} heterostructures. United States: N. p., 2015. Web. doi:10.1063/1.4932040.
Guo, Xiaoyan, Yang, Guohui, Zhang, Junfeng, Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education, Shanxi Normal University, Linfen, 041004, & Xu, Xiaohong. Structural, mechanical and electronic properties of in-plane 1T/2H phase interface of MoS{sub 2} heterostructures. United States. doi:10.1063/1.4932040.
Guo, Xiaoyan, Yang, Guohui, Zhang, Junfeng, Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education, Shanxi Normal University, Linfen, 041004, and Xu, Xiaohong. Tue . "Structural, mechanical and electronic properties of in-plane 1T/2H phase interface of MoS{sub 2} heterostructures". United States. doi:10.1063/1.4932040.
@article{osti_22492368,
title = {Structural, mechanical and electronic properties of in-plane 1T/2H phase interface of MoS{sub 2} heterostructures},
author = {Guo, Xiaoyan and Yang, Guohui and Zhang, Junfeng and Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education, Shanxi Normal University, Linfen, 041004 and Xu, Xiaohong},
abstractNote = {Two-dimensional (2D) molybdenum disulfide (MoS{sub 2}) phase hybrid system composed by 2H and 1T phase is a natural metal/semiconductor heterostructures and promised a wide range of potential applications. Here, we report the first principle investigations on the structural, mechanical and electronic properties of hybrid system with armchair (AC) and zigzag (ZZ) interfaces. The ZZ type 1T/2H interface are more energy favorable than AC type interface with 3.39 eV/nm. Similar with that of bulked 1T MoS{sub 2}, the intrinsic strengths of the heterostructures are lower than that of the bulk 2H, especially for that with ZZ interface. Analysis of density of states shows that the electronic properties gradually transmitted from the metallic 1T phase to the semiconducting 2H phase for the structural abrupt interface. The present theoretical results constitute a useful picture for the 2D electronic devices using current MoS{sub 2} 1T/2H heterostructures and provide vital insights into the other 2D hybrid materials.},
doi = {10.1063/1.4932040},
journal = {AIP Advances},
issn = {2158-3226},
number = 9,
volume = 5,
place = {United States},
year = {2015},
month = {9}
}