| Mg,N掺杂β-Ga2O3光电性质的第一性原理计算 |
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| 引用本文： | 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. |
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| 作者姓名： | 任姗姗 付小倩 赵贺 王洪刚 |
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| 作者单位： | 1.济南大学信息科学与工程学院,济南 250022; 2.山东省网络环境智能计算技术重点实验室,济南 250022; 3.鲁东大学信息与电气工程学院,烟台 264025 |
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| 基金项目： | National Natural Science Foundation of China(61601198);China Scholarship Council(CSC201908370113);Shandong Provincial Natural Science Foundation(ZR2019MF010);Doctoral Foundation of University of Jinan(XBS1714)。 |
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| 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。
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| 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 |
| 收稿时间： | 2021-05-22 |
First-Principle Study on Photoelectric Properties of Mg,N Doped β-Ga2O3 |
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| 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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| Authors: | REN Shanshan FU Xiaoqian ZHAO He WANG Honggang |
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| Affiliation: | 1. School of Information Science and Engineering, University of Jinan, Jinan 250022, China; 2. Shandong Provincial Key Laboratory of Network Based Intelligent Computing, Jinan 250022, China; 3. School of Information and Electrical Engineering, Ludong University, Yantai 264025, China |
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| Abstract: | The structural, electronic and optical properties of Mg single doped, N single doped and different concentrations Mg-N co-dopedβ-Ga2 O3 were studied via the first-principles calculation based on density function theory. This work aims to improve the effect of p-typeβ-Ga2 O3 doping. 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-Ga2 O3 . Among them, the model of 3 Mg-N doped β-Ga2 O3 shows the most stable structure than other doped systems. In attention to, the bandgap of 3 Mg-N doped β-Ga2 O3 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 dopedβ-Ga2 O3 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-typeβ-Ga2 O3 materials. |
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| Keywords: | β-Ga2O3 doping p-type doping structural property electronic property optical property first-principle |
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