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Chin. Phys. B, 2022, Vol. 31(1): 017104    DOI: 10.1088/1674-1056/ac00a0

First-principles study on improvement of two-dimensional hole gas concentration and confinement in AlN/GaN superlattices

Huihui He(何慧卉)1,2 and Shenyuan Yang(杨身园)1,2,†
1 State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China;
2 College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China
Abstract  Using first-principles calculations based on density functional theory, we have systematically studied the influence of in-plane lattice constant and thickness of slabs on the concentration and distribution of two-dimensional hole gas (2DHG) in AlN/GaN superlattices. We show that the increase of in-plane lattice constant would increase the concentration of 2DHG at interfaces and decrease the valence band offset, which may lead to a leak of current. Increasing the thickness of AlN and/or decreasing the thickness of GaN would remarkably strengthen the internal field in GaN layer, resulting in better confinement of 2DHG at AlN/GaN interfaces. Therefore, a moderate larger in-plane lattice constant and thicker AlN layer could improve the concentration and confinement of 2DHG at AlN/GaN interfaces. Our study could serve as a guide to control the properties of 2DHG at III-nitride interfaces and help to optimize the performance of p-type nitride-based devices.
Keywords:  two-dimensional hole gas      III-nitride interfaces      polarization      first-principles calculations  
Received:  18 March 2021      Revised:  07 May 2021      Accepted manuscript online:  13 May 2021
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.55.Eq (III-V semiconductors)  
  73.21.Cd (Superlattices)  
Fund: Project supported by the National Key Research and Development Program of China (Grant No. 2018YFB2202801) and the National Natural Science Foundation of China (Grant No. 12074369). The calculations were performed on TianHe-2 at National Supercomputer Center in Lv Liang of China.
Corresponding Authors:  Shenyuan Yang     E-mail:

Cite this article: 

Huihui He(何慧卉) and Shenyuan Yang(杨身园) First-principles study on improvement of two-dimensional hole gas concentration and confinement in AlN/GaN superlattices 2022 Chin. Phys. B 31 017104

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