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

Guo, Xiaoyan; Yang, Guohui; Zhang, Junfeng; Xu, Xiaohong

doi:10.1063/1.4932040

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

Full Record
Other Related Research

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:

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

School of Physics and Information Engineering, Shanxi Normal University, Linfen, 041004 (China)
Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education, Shanxi Normal University, Linfen, 041004 (China)

Publication Date:: Tue Sep 15 00:00:00 EDT 2015

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.

Copy to clipboard


                    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.  https://doi.org/10.1063/1.4932040

Copy to clipboard


                    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. 2015.  
        "Structural, mechanical and electronic properties of in-plane 1T/2H phase interface of MoS{sub 2} heterostructures".  United States.  https://doi.org/10.1063/1.4932040.

Copy to clipboard


                    
@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},

  url          = {https://www.osti.gov/biblio/22492368},
  journal      = {AIP Advances},

  issn         = {2158-3226},

  number       = 9,

  volume       = 5,

  place        = {United States},

  year         = {Tue Sep 15 00:00:00 EDT 2015},

  month        = {Tue Sep 15 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

https://doi.org/10.1063/1.4932040

Other availability

Find in Google Scholar

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Similar records in OSTI.GOV collections:

Low Contact Barrier in 2H/1T' MoTe₂ In-Plane Heterostructure Synthesized by Chemical Vapor Deposition

Journal Article Zhang, Xiang; Jin, Zehua; Wang, Luqing; ... - ACS Applied Materials and Interfaces

Metal–semiconductor contact has been an important topic in the semiconductor industry because it influences device performance remarkably. Conventional metals have served as the major contact material in electronic and optoelectronic devices, but such a selection becomes increasingly inadequate for emerging novel materials such as two-dimensional (2D) materials. Deposited metals on semiconducting 2D channels usually form large resistance contacts due to the high Schottky barrier. A few approaches have been reported to reduce the contact resistance but they are not suitable for large-scale application or they cannot create a clean and sharp interface. Here, a chemical vapor deposition (CVD) technique ismore »« less
Cited by 47
https://doi.org/10.1021/acsami.9b00306

Full Text Available
Triphasic 2D Materials by Vertically Stacking Laterally Heterostructured 2H-/1T'-MoS₂ on Graphene for Enhanced Photoresponse

Journal Article Cui, Weili; Xu, Shanshan; Yan, Bo; ... - Advanced Electronic Materials

Recently the applications of two-dimensional (2D) materials have been broadened by engineering their mechanical, electronic, and optical properties through either lateral or vertical hybridization. Along with this line, we report the successful design and fabrication of a novel triphasic 2D material by vertically stacking lateral 2H-/1T'-molybdenum disulfide (MoS₂) heterostructures on graphene with the assistance of supercritical carbon dioxide. This triphasic structure is experimentally shown to significantly enhance the photocurrent densities for hydrogen evolution reactions. First-principles theoretical analyses reveal that the improved photoresponse should be ascribed to the beneficial band alignments of the triphasic heterostructure. More specifically, electrons can efficiently hopmore »« less
Cited by 27
https://doi.org/10.1002/aelm.201700024

Full Text Available
Two-Dimensional Lateral Epitaxy of 2H (MoSe₂)–1T' (ReSe₂) Phases

Journal Article Apte, Amey; Krishnamoorthy, Aravind; Hachtel, Jordan; ... - Nano Letters

Two-dimensional (2D) transition metal dichalcogenide (TMDC) heterostructures have been proposed as potential candidates for a variety of applications like quantum computing, neuromorphic computing, solar cells, and flexible field effective transistors. The 2D TMDC heterostructures at the present stage face difficulties being implemented in these applications because of lack of large and sharp heterostructure interfaces. Herein, we address this problem via a CVD technique to grow thermodynamically stable heterostructure of 2H/1T' MoSe₂–ReSe₂ using conventional transition metal phase diagrams as a reference. In this paper, we demonstrate how the thermodynamics of mixing in the MoReSe₂ system during CVD growth dictates the formationmore »« less
Cited by 22
https://doi.org/10.1021/acs.nanolett.9b02476

Full Text Available
First principles study on 2H–1T' transition in MoS₂ with copper

Journal Article Huang, H.; Fan, Xiaofeng; Singh, David; ... - Physical Chemistry Chemical Physics. PCCP

In this paper, the electronic properties of MoS₂ are strongly controlled by the structure, providing a route to their modulation. We report, based on first principles calculations, that the adsorption of metal atom Cu on the surface can induce the phase transition of MoS₂ from the semiconducting 2H to the metallic 1T' phase. Cu adsorption results in effective n-type doping of MoS₂ by charge transfer from Cu in the case of the 1T' phase. This is distinct from the behavior in the 2H phase, where Cu does not donate any charge, and it is also distinct from alkali metal adsorption,more »« less
Cited by 25
https://doi.org/10.1039/c8cp05445b

Full Text Available
In-plane heterojunctions enable multiphasic two-dimensional (2D) MoS₂ nanosheets as efficient photocatalysts for hydrogen evolution from water reduction

Journal Article Peng, Rui; Liang, Liangbo; Hood, Zachary; ... - ACS Catalysis

Two-dimensional (2D) single-layer MoS₂ nanosheets are demonstrated as efficient photocatalysts for hydrogen evolution reaction (HER) from water reduction, thanks to specific in-plane heterojunctions constructed in the MoS₂ monolayer. These functional heterojunctions are formed among the different phases of chemically exfoliated MoS₂ monolayers: semiconducting 2H, metallic 1T, and quasi-metallic 1T' phases. The proportion of the three MoS₂ phases can be systematically controlled via thermal annealing of the nanosheets. Interestingly, a volcano relationship is observed between the photocatalytic HER activity and the annealing temperature with an optimum activity obtained after annealing at 60 °C. First-principles calculations were integrated with experimental studies tomore »« less
https://doi.org/10.1021/acscatal.6b02076

Similar Records