二维五边形MX2（M=Pd，Pt；X=S，Se，Te）电子结构和热力学稳定性的第一性原理研究

IF 3.8 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Vacuum Pub Date : 2023-06-01 DOI:10.1016/j.vacuum.2023.111982

Min Xie, Xinyan Xia, Yuanyuan Tai, Xinwei Guo, Jialin Yang, Yang Hu, Lili Xu, Shengli Zhang

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引用次数: 3

摘要

在这项工作中，我们用第一性原理方法计算了二维(2D)五边形MX2的带隙和迁移率。Heyd Scuseria Ernzerhof (HSE06)混合泛函计算表明，二维五边形MX2为间接带隙半导体，带隙范围为1.86 ~ 3.01 eV。研究了二维五边形MX2的有效质量和载流子迁移率，发现PtS2的空穴迁移率最高(5009.42 cm2 V−1 s−1)。根据这些结果，我们发现二维五边形MX2满足动力学、化学和热力学稳定性。这些都表明了二维五边形MX2半导体在电子器件中的巨大应用前景。

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First-principles study on electronic structure and thermodynamic stability of two-dimensional pentagonal MX2 (M = Pd, Pt; X = S, Se, Te)

In this work, we calculate the band gap and mobility of the two-dimensional (2D) pentagonal MX₂ by means of first-principles method. Heyd Scuseria Ernzerhof (HSE06) hybrid functional calculation shows that the 2D pentagonal MX₂ is an indirect bandgap semiconductor, and the band gap ranged from 1.86 eV to 3.01 eV. The effective mass and carrier mobility of the 2D pentagonal MX₂ are studied and show anisotropic characteristics, the hole mobility of PtS₂ is the highest (5009.42 cm² V⁻¹ s⁻¹). According to these results, we find that the 2D pentagonal MX₂ satisfied dynamic, chemical, and thermodynamic stability. All of these indicate the great application prospect of the 2D pentagonal MX₂ semiconductor in electronic devices.

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来源期刊

Vacuum 工程技术-材料科学：综合

CiteScore

6.80

自引率

17.50%

发文量

审稿时长

34 days

期刊介绍： Vacuum is an international rapid publications journal with a focus on short communication. All papers are peer-reviewed, with the review process for short communication geared towards very fast turnaround times. The journal also published full research papers, thematic issues and selected papers from leading conferences. A report in Vacuum should represent a major advance in an area that involves a controlled environment at pressures of one atmosphere or below. The scope of the journal includes: 1. Vacuum; original developments in vacuum pumping and instrumentation, vacuum measurement, vacuum gas dynamics, gas-surface interactions, surface treatment for UHV applications and low outgassing, vacuum melting, sintering, and vacuum metrology. Technology and solutions for large-scale facilities (e.g., particle accelerators and fusion devices). New instrumentation ( e.g., detectors and electron microscopes). 2. Plasma science; advances in PVD, CVD, plasma-assisted CVD, ion sources, deposition processes and analysis. 3. Surface science; surface engineering, surface chemistry, surface analysis, crystal growth, ion-surface interactions and etching, nanometer-scale processing, surface modification. 4. Materials science; novel functional or structural materials. Metals, ceramics, and polymers. Experiments, simulations, and modelling for understanding structure-property relationships. Thin films and coatings. Nanostructures and ion implantation.