Interfacial charge transfer and electronic structure of diamond/c-BN heterointerface

Jia, Suna; Fu, Shiyang; Liu, Yaning; Gao, Nan; Li, Hongdong; Liao, Meiyong

doi:10.1016/j.commatsci.2022.111947

Computational Materials Science

2023

DOI: 10.1016/j.commatsci.2022.111947

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Interfacial charge transfer and electronic structure of diamond/c-BN heterointerface

Suna Jia

Shiyang Fu

Yaning Liu

et al.

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Cited by 3 publications

References 41 publications

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Electronic Band Offset in a Diamond|cBN|Diamond System for Modulation Doping

Ruan,

Li,

Yakobson

2024

Adv Funct Materials

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Diamond is a material with promising electronics applications but with challenges in effective doping. Cubic boron nitride (cBN), due to its similar lattice structure, is ideal for forming heterostructures with diamond, to modify electronic properties and especially shift the band positions. Here it is demonstrated how integrating cBN layers of finite thickness in diamond can induce an electronic band offset near the polarized diamond‐cBN interface. Beyond the direct density functional theory computations, an analytical model is developed for rapid examination of the band offset, for a broad number of crystallographic orientations, in excellent agreement with ab initio calculations. Results show that near [100] and [111] crystal directions, the diamond|cBN|diamond heterostructure displays a 3–4 eV band offset which is expected to facilitate effective modulation doping of diamond.

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Electronic Band Offset in a Diamond|cBN|Diamond System for Modulation Doping

Ruan,

Li,

Yakobson

2024

Adv Funct Materials

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Predicting the electronic and mechanical properties of 2D diamond-like carbon and cubic boron nitride intercalated structures

Zhang

et al. 2023

Diamond and Related Materials

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Nitrogen-terminated diamond (111) surface for nitrogen-vacancy based quantum sensors

Gaoxian,

Wei,

Nan

et al. 2024

Diamond and Related Materials

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Interfacial charge transfer and electronic structure of diamond/c-BN heterointerface

Cited by 3 publications

References 41 publications

Electronic Band Offset in a Diamond|cBN|Diamond System for Modulation Doping

Electronic Band Offset in a Diamond|cBN|Diamond System for Modulation Doping

Predicting the electronic and mechanical properties of 2D diamond-like carbon and cubic boron nitride intercalated structures

Nitrogen-terminated diamond (111) surface for nitrogen-vacancy based quantum sensors

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