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Effect of strain on the photoelectric properties of molybdenum ditelluride under vacancy defects: a DFT investigation

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Abstract

Context

This study explores the impact of deformation on the electrical and optical characteristics of monolayer cadmium telluride (MoTe2) with vacancies, using the foundational principles of density functional theory. It was discovered that both strain and imperfections alter the electrical characteristics of monolayer MoTe2. Under VTe-MoTe2, a direct-to-indirect band-gap transition occurs. In DTe-MoTe2, the band-gap value reduces dramatically, the conduction band changes downward, and the carrier concentration rises. The DVTe-induced band gap state is closer to the Fermi energy level than the VTe-induced band gap state. In this paper, DTe-MoTe2 is chosen for tensile deformation. The results show that the band-gap value tends to decrease by increasing tensile deformation. When the stretching value reaches 10%, the lower bound of the conduction band and the top of the valence band overlap, and the system is converted from a semiconductor to a metal. Considering the density of states, the missing state MoTe2 is mainly contributed by the participation of Te-s, Te-p, and Mo-d orbitals. In terms of optical qualities, the absorption and reflection peaks are red-shifted and blue-shifted, respectively. It is hoped that these effects on the optoelectronic properties will be widely applied.

Methods

In this study, we utilize the generalized gradient approximation plane-wave pseudopotential method, incorporating Perdew-Burke Ernzerhof (PBE) generalized functions and following the fundamental principles of the density functional theory framework. A 3 × 3 × 1 supercell was constructed as an undoped model based on a MoTe2 monolayer, which consists of 9 Mo atoms and 18 Te atoms. The vacuum flat plate was set to 15 Å along the z-direction to avoid interactions between the monolayers. For electronic structure calculations, the energy cutoff was set to 450 eV. Each model’s computational process and structural optimization were carried out using the Monkhorst–Pack specialized K-point sampling approach. Crystal optimization computations used a 3 × 3 × 1 Monkhorst–Pack K-point grid for molybdenum ditelluride monolayers and a 9 × 9 × 1 K-point grid for electronic system analysis, analyzing state density and optical characteristics, respectively. For the structural optimization, the convergence requirements for maximum force, maximum atom displacement, maximum stress, and energy change were defined at 0.03 eV/Å, 0.001 Å, 0.05 Gpa, and 1.0 × 10−5 eV/atom, respectively.

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Funding

This work was supported by the Department of Science & Technology of Liaoning Province (grant number 2023-MSLH-266).

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Authors and Affiliations

  1. College of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang, People’s Republic of China

    Ying Dai & Guili Liu

  2. School of Physics, Shenyang Normal University, Shenyang, People’s Republic of China

    Guoying Zhang

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  1. Ying Dai
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  2. Guili Liu
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L, as the corresponding teacher, made the main directions of the paper. D, as the first author, wrote the main manuscript text, and Z checked the chart and conceived the direction of their papers. All authors reviewed the manuscript.

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Correspondence to Guili Liu.

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Dai, Y., Liu, G. & Zhang, G. Effect of strain on the photoelectric properties of molybdenum ditelluride under vacancy defects: a DFT investigation. J Mol Model 30, 259 (2024). https://doi.org/10.1007/s00894-024-06057-1

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