First-principle study of the effect of Hf doping and VO-Hi co-existence on absorption spectrum, conductivity and carrier activity of β-Ga2O3

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-10-02 DOI:10.1016/j.comptc.2024.114906

Ding-du Chen, Shu-min Wen, Xia Liu, Wei Wang, Er-jun Zhao

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Abstract

At present, some progress has been made in the study of Hf doping on the conductivity. However, few studies on the effects of Hf doping, and O vacancy and interstitial H co-existence on photoelectric properties of β-Ga₂O₃. O vacancy and interstitial H will inevitably exist during the preparation of β-Ga₂O_3. Given these problems, the effects of Hf doping, O vacancy and interstitial H co-existence on photoelectric properties of β-Ga₂O₃ were studied using first-principles calculations. Results show that doping and defects affect the photoelectric properties of β-Ga₂O₃ to some extent. With increased Hf doping concentration, the bandgap of the system decreases gradually, the absorption spectrum in the deep ultraviolet region red shifts, the carrier activity and carrier lifetime are enhanced. The mobility and conductivity of the system also increase with increased doping concentration. The Hf doping and interstitial H can effectively improve the conductivity of the system. In summary, Hf can be used as a powerful candidate material for designing and preparing β-Ga₂O₃ optoelectronic devices.

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掺杂 Hf 和 VO-Hi 共存对 β-Ga2O3 吸收光谱、电导率和载流子活性影响的第一原理研究

目前，掺杂 Hf 对导电性的研究已取得了一些进展。然而，有关掺杂 Hf 以及 O 空位和间隙 H 共存对 β-Ga2O3 光电特性影响的研究却很少。在制备 β-Ga2O3 的过程中，O 空位和间隙 H 不可避免地会存在。鉴于这些问题，我们利用第一性原理计算研究了 Hf 掺杂、O 空位和间隙 H 共存对 β-Ga2O3 光电特性的影响。结果表明，掺杂和缺陷在一定程度上影响了 β-Ga2O3 的光电特性。随着 Hf 掺杂浓度的增加，体系的带隙逐渐减小，深紫外区的吸收光谱发生红移，载流子活度和载流子寿命增强。系统的迁移率和电导率也随着掺杂浓度的增加而增加。掺杂 Hf 和间隙 H 能有效提高体系的导电性。总之，Hf 可作为设计和制备 β-Ga2O3 光电器件的有力候选材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.