Mg, N掺杂β-Ga2O3光电性质的第一性原理计算

摘要/Abstract

摘要： 通过基于密度泛函理论的第一性原理计算,研究了Mg单掺杂、N单掺杂和不同浓度的Mg-N共掺杂β-Ga₂O₃的结构性质、电子性质和光学性质,以期获得性能比较优异的p型β-Ga₂O₃材料。建立了五种模型:Mg单掺杂、N单掺杂、1个Mg-N共掺杂、2个Mg-N共掺杂和3个Mg-N共掺杂β-Ga₂O₃。经过计算,3个Mg-N共掺杂β-Ga₂O₃体系的结构最稳定。此外,在5种模型中,3个Mg-N共掺杂β-Ga₂O₃体系的禁带宽度是最小的,并且N 2p和Mg 3s贡献的占据态抑制了氧空位的形成,从而增加了空穴浓度。因此,3个Mg-N共掺杂β-Ga₂O₃体系表现出优异的p型性质。3个Mg-N共掺杂体系的吸收峰出现明显红移,在太阳盲区的光吸收系数较大,这归因于导带Ga 4s、Ga 4p、Mg 3s向价带O 2p、N 2p的带间电子跃迁。本工作将为p型β-Ga₂O₃日盲光电材料的研究和应用提供理论指导。

关键词: β-Ga₂O₃, 掺杂, p型掺杂, 结构性质, 电子性质, 光学性质, 第一性原理

Abstract: The structural, electronic and optical properties of Mg single doped, N single doped and different concentrations Mg-N co-doped β-Ga₂O₃ were studied via the first-principles calculation based on density function theory. This work aims to improve the effect of p-type β-Ga₂O₃doping. Five models were built including Mg single doped, N-single doped, 1 Mg-N doped, 2 Mg-N doped and 3 Mg-N doped β-Ga₂O₃. Among them, the model of 3 Mg-N doped β-Ga₂O₃ shows the most stable structure than other doped systems. In attention to, the bandgap of 3 Mg-N doped β-Ga₂O₃ material is the smallest. And occupied states contributed by N 2p and Mg 3s inhibit the formation of oxygen vacancies, which increases the concentration of holes. Thus, 3 Mg-N doped β-Ga₂O₃ system displays excellent p-type feature. Adsorption peak is obvious red-shift in 3 Mg-N doped system, and the adsorption coefficient is bigger at solar-blind region, which is ascribed to the interband electron transition from the Ga 4s, Ga 4p, Mg 3s of conduct band to O 2p, N 2p of valence band. This work will provide a theoretical guide for the study and application of p-type β-Ga₂O₃ materials.

Key words: β-Ga₂O₃, doping, p-type doping, structural property, electronic property, optical property, first-principle

中图分类号:

O469

任姗姗, 付小倩, 赵贺, 王洪刚. Mg, N掺杂β-Ga₂O₃光电性质的第一性原理计算[J]. 人工晶体学报, 2022, 51(1): 56-64.

REN Shanshan, FU Xiaoqian, ZHAO He, WANG Honggang. First-Principle Study on Photoelectric Properties of Mg, N Doped β-Ga₂O₃[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 56-64.

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Mg, N掺杂β-Ga₂O₃光电性质的第一性原理计算

First-Principle Study on Photoelectric Properties of Mg, N Doped β-Ga₂O₃

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