Study of the Bonding Characteristics at β-Ga2O3(201)/4H-SiC(0001) Interfaces from First Principles and Experiment
Study of the Bonding Characteristics at β-Ga2O3(201)/4H-SiC(0001) Interfaces from First Principles and Experiment
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从第一原理和实验研究β-Ga2O3(201)/4H-SiC(0001)界面的键合特性
DOI：
10.3390/cryst13020160
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发表时间：
2023-01
期刊：
影响因子：
2.7
通讯作者：
Hongbin Pu
中科院分区：
文献类型：
--
作者：
Bei Xu;Jichao Hu;Jiaqi Meng;Xiaomin He;Xi Wang;Hongbin Pu
首次采用低压化学气相沉积技术在4H-SiC(0001)衬底上制备了β-Ga2O3超晶格。得到的β-Ga_2O_3/4H-SiC异质结构沿β-Ga_2O_3具有强烈的择优生长方向。结合实验结果，用第一性原理系统地研究了β-Ga2O3201/4H-SiC0001异质界面的界面性质，如粘附功、电学性质和成键特性。建立了四种由不同原子堆积顺序组成的β-Ga2O3201/4H-SiC0001界面模型。结果表明，由4H-SiC(0001)硅端和β-Ga2O3201(Si-O)氧端组成的界面具有最低的驰豫能和最高的稳定性。结果表明，界面Si、C与O原子的结合比与Ga原子的结合更强。不同电荷密度和电子局域函数的结果表明，界面处的Si和C原子与β-Ga_2O_3中的O原子以共价键的形式成键，其中Si-O和C-O共价键对最终稳定构型的形成起到了有利的作用。这项工作将对β-Ga2O3201/4H-SiC0001异质界面的各种电子行为提供进一步的理解。
For the first time, β-Ga2O3 were prepared on 4H-SiC (0001) substrates using a low-pressure chemical vapor deposition (LPCVD) technique. The obtained β-Ga2O3/4H-SiC heterostructures display strongly preferential growth orientation along the of β-Ga2O3. Combining the experimental results, interfacial properties, such as the work of adhesion (Wad), electronic properties and bonding characteristics of β-Ga2O3(201)/4H-SiC(0001) heterointerface were systemically studied using first principles. Four different β-Ga2O3(201)/4H-SiC(0001) interface models composed of different atom stacking sequences were established. It was found that the interface consisting of silicon terminated of 4H-SiC (0001), and oxygen terminated of β-Ga2O3(201) (Si-O) has the lowest relaxation energy and the highest stability. Results indicated that the binding of interface Si and C to the O atoms is stronger than that to the Ga atoms. The results of the difference charge density and electron localization function reveals that the Si and C atoms at interface are bonded with O atoms of β-Ga2O3 by covalent bonds, in which Si-O and C-O covalent bonds play a favorable role in the final stable configurations formation. This work will provide a further understanding of the various electronic behaviors of the β-Ga2O3(201)/4H-SiC(0001) heterointerface.
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影响因子：
5.2
作者：
Xiaokun Yang;Xuejian Du;Jie Liu;Rongrong Chen;Di Wang;Y. Le;Hongyan Zhu;Bo Feng;Jin Ma
通讯作者：
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影响因子：
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影响因子：
3.2
作者：
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通讯作者：
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影响因子：
2.4
作者：
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通讯作者：
Dong-Wook Byun;young-jae lee;Jong‐Min Oh;Michael A. Schweitz;S. Koo
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影响因子：
6.2
作者：
Zhang Tao;Li Yifan;Zhang Yachao;Feng Qian;Ning Jing;Zhang Chunfu;Zhang Jincheng;Hao Yue
通讯作者：
Hao Yue