Tuning the electronic properties and band offset of h-BN/diamond mixed-dimensional heterostructure by biaxial strain.

Yipu Qu, Hang Xu, Jiping Hu, Fang Wang, Yuhuai Liu

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Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 authors.

Yipu QuNational Center for International Joint Research of Electronic Materials and Systems, International Joint-Laboratory of Electronic Materials and Systems of Henan Province, College of Electrical and Information Engineering, Zhengzhou University, Zhengzhou, 450001, Henan, People's Republic of China. ieypqu@zzu.edu.cn.

Hang XuNational Center for International Joint Research of Electronic Materials and Systems, International Joint-Laboratory of Electronic Materials and Systems of Henan Province, College of Electrical and Information Engineering, Zhengzhou University, Zhengzhou, 450001, Henan, People's Republic of China.

Jiping HuNational Center for International Joint Research of Electronic Materials and Systems, International Joint-Laboratory of Electronic Materials and Systems of Henan Province, College of Electrical and Information Engineering, Zhengzhou University, Zhengzhou, 450001, Henan, People's Republic of China.

Fang WangNational Center for International Joint Research of Electronic Materials and Systems, International Joint-Laboratory of Electronic Materials and Systems of Henan Province, College of Electrical and Information Engineering, Zhengzhou University, Zhengzhou, 450001, Henan, People's Republic of China. iefwang@zzu.edu.cn.

Yuhuai LiuNational Center for International Joint Research of Electronic Materials and Systems, International Joint-Laboratory of Electronic Materials and Systems of Henan Province, College of Electrical and Information Engineering, Zhengzhou University, Zhengzhou, 450001, Henan, People's Republic of China. ieyhliu@zzu.edu.cn.

Funding

Key Program for International Joint Research of Henan Province 231111520300National Key Research and Development Program of China 2022YFE0112000National Natural Science Foundation of China 62174148Science and Technology Innovation 2025 Major Project of Ningbo 2019B10129Zhengzhou 1125 Innovation Project ZZ2018-45

6 · The paper itself

Abstract

The h-BN/diamond mix-dimensional heterostructure has broad application prospects in the fields of optoelectronic devices and power electronic devices. In this paper, the electronic properties and band offsets of hexagonal boron nitride (h-BN)/(H, O, F, OH)-diamond (111) heterostructures were studied by first-principles calculations under biaxial strain. The results show that different terminals could significantly affect the interface binding energy and charge transfer of h-BN/diamond heterostructure. All heterostructures exhibited semiconductor properties. The h-BN/(H, F)-diamond systems were indirect bandgap, while h-BN/(O, OH)-diamond systems were direct bandgap. In addition, the four systems all formed type-II heterostructures, among which h-BN/H-diamond had the largest band offset, indicating that the system was more conducive to the separation of electrons and holes. Under biaxial strain the bandgap values of the h-BN/H-diamond system decreased, and the band type occurred direct-indirect transition. The bandgap of h-BN/(O, F, OH)-diamond system increased linearly in whole range, and the band type only transformed under large strain. On the other hand, biaxial strain could significantly change the band offset of h-BN/diamond heterostructure and promote the application of this heterostructure in different fields. Our work provides theoretical guidance for the regulation of the electrical properties of h-BN/diamond heterostructures by biaxial strain.

Indexed as

Band offsetDiamondElectronic propertiesFirst principlesh-BN

Identifiers

PMID38658733

DOI10.1038/s41598-024-60190-8

PMCPMC11043405

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