Twist angle modulated electronic properties and band alignments of hydrogen-terminated diamond (1 1 1)/hexagonal boron nitride heterostructures

Wang, Boyu; Ning, Jing; Zhang, Jincheng; Zhang, Chi; Wang, Dong; Hao, Yue

doi:10.1016/j.apsusc.2022.156245

Cited by 2 publications

(2 citation statements)

References 34 publications

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“…It could be seen that their VBOs were 2.61, 0.98, 1.72 and 1.13 eV, respectively. The VBO of the H-terminated system was close to the work of others 17 , indicating the reliability of our results. Compared with other systems, the h-BN/H-diamond heterostructure had a larger VBO, indicating a stronger hole confinement.…”

Section: Resultssupporting

confidence: 90%

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

Qu,

Xu,

et al. 2024

Sci Rep

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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.

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Section: Resultssupporting

confidence: 90%

“…Wang et al . pointed out that the carrier behavior and band alignment of h-BN/H-diamond (111) interface can be modulated by twist angle 17 . However, the effect of strain engineering with biaxial strain on the carrier behavior and band offset at the h-BN/diamond (111) interface has not been revealed.…”

Section: Introductionmentioning

confidence: 99%

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

Qu,

Xu,

et al. 2024

Sci Rep

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Heterostructures of hexagonal boron nitride with other two-dimensional materials: synthesis, properties, and applications

Balta,

Simsek

2024

Hexagonal Boron Nitride

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Twist angle modulated electronic properties and band alignments of hydrogen-terminated diamond (1 1 1)/hexagonal boron nitride heterostructures

Cited by 2 publications

References 34 publications

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

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

Heterostructures of hexagonal boron nitride with other two-dimensional materials: synthesis, properties, and applications

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