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

Journal Article · Tue Sep 15 04:00:00 EDT 2015 · AIP Advances

DOI:https://doi.org/10.1063/1.4932040· OSTI ID:22492368

Guo, Xiaoyan; Yang, Guohui ^[1]; Zhang, Junfeng ^[1]; Xu, Xiaohong ^[2]

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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)

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.

• OSTI ID: 22492368
• Journal Information: AIP Advances, Journal Name: AIP Advances Journal Issue: 9 Vol. 5; ISSN AAIDBI; ISSN 2158-3226
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
DENSITY OF STATES
ELECTRONIC EQUIPMENT
ELECTRONIC STRUCTURE
EV RANGE
HETEROJUNCTIONS
HYBRID SYSTEMS
INTERFACES
MOLYBDENUM SULFIDES
POTENTIALS
SEMICONDUCTOR MATERIALS
TWO-DIMENSIONAL SYSTEMS