Y掺杂WS2二维材料的第一性原理研究

摘要/Abstract

摘要： WS₂由于其优异的物理和光电性质引起了广泛关注。本研究基于第一性原理计算方法,探索了本征单层WS₂及不同浓度W原子替位钇(Y)掺杂WS₂的电子结构和光学特性。结果表明本征单层WS₂为带隙1.814 eV的直接带隙半导体。进行4%浓度(原子数分数)的Y原子掺杂后,带隙减小为1.508 eV,依旧保持着直接带隙的特性,随着Y掺杂浓度的不断增大,掺杂WS₂带隙进一步减小,当浓度达到25%时,能带结构转变为0.658 eV的间接带隙,WS₂表现出磁性。适量浓度的掺杂可以提高材料的导电性能,且掺杂浓度增大时,体系依旧保持着透明性并且在红外光和可见光区对光子的吸收能力、材料的介电性能都有着显著提高。本文为WS₂二维材料相关光电器件的研究提供了理论依据。

关键词: 二维材料, WS₂, 第一性原理, Y掺杂, 电子结构, 光学性质, 光电器件

Abstract: WS₂ has attracted extensive attention due to its excellent physical and photoelectric properties. Based on the first-principle calculation method, electronic structure and optical properties of the intrinsic monolayer WS₂ and the Y doped WS₂ with different concentration of Y atoms substitutionally doped in W atom-site were investigated. The results show that the intrinsic monolayer WS₂ is a direct band gap semiconductor with 1.814 eV of band gap. After 4% concentration (atomic fraction) of Y doping, the band gap reduces to 1.508 eV, and the direct band gap characteristics are still maintained. As the doping concentration increases, the band gap of the doped WS₂ further decreases. When the concentration reaches 25%, the band structure transforms into indirect with the band gap of 0.658 eV, and the doped WS₂ exhibits magnetic properties. Appropriate concentration of doping can improve the conductivity of materials. As the doping concentration increases, the doped system maintains transparency, and the absorption efficiency in infrared and visible region together with the dielectric properties of the material significantly improve. This work provides a theoretical basis for the research of two-dimensional WS₂ related optoelectronic devices.

Key words: two-dimensional material, WS₂, first-principle, Y doping, electronic structure, optical property, photoelectric device

中图分类号:

宁博, 张国欣, 闫冰, 赵杨, 石轩, 赵洪泉. Y掺杂WS₂二维材料的第一性原理研究[J]. 人工晶体学报, 2022, 51(4): 643-651.

NING Bo, ZHANG Guoxin, YAN Bin, ZHAO Yang, SHI Xuan, ZHAO Hongquan. First-Principles Study of Y-Doped WS₂ Two-Dimensional Materials[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(4): 643-651.

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Y掺杂WS₂二维材料的第一性原理研究

First-Principles Study of Y-Doped WS₂ Two-Dimensional Materials

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