Electronic Properties of Ultra‐Wide Bandgap B x Al 1− x N Computed from First‐Principles Simulations

Milne, Cody L.; Biswas, Tathagata; Singh, Arunima K.

doi:10.1002/aelm.202400549

Title: Electronic Properties of Ultra‐Wide Bandgap B _x Al _{1− x} N Computed from First‐Principles Simulations

Journal Article · 03 October 2024 · Advanced Electronic Materials

DOI: https://doi.org/10.1002/aelm.202400549 · OSTI ID:2512436

^[1]; Biswas, Tathagata ^[1];

^[1]

Department of Physics Arizona State University Tempe AZ 85282 US

Abstract Ultra‐wide bandgap (UWBG) materials such as AlN and BN hold great promise for future power electronics due to their exceptional properties. They exhibit large bandgaps, high breakdown fields, high thermal conductivity, and high mechanical strengths. AlN and BN have been extensively researched, however, their alloys, B _x Al _{1− x} N, are much less studied despite their ability to offer tunable properties by adjusting x . In this article, the electronic properties of 17 recently predicted ground states of B _x Al _{1− x} N in the x = 0 − 1 range are predicted using first‐principles density functional theory and many‐body perturbation theory within GW approximation. All the B _x Al _{1− x} N structures are found to be UWBG materials and have bandgaps that vary linearly from that of wurtzite‐phase ( w ) AlN (6.19 eV) to that of w ‐BN (7.47 eV). The bandstructures of B _x Al _{1− x} N show that a direct‐to‐indirect bandgap crossover occurs near x = 0.25. Furthermore, it is found that B _x Al _{1− x} N alloys have much larger dielectric constants than the constituent bulk materials (AlN = 9.3 ɛ ₀ or BN = 7.3 ɛ ₀ ), with values reaching as high as 12.1 ɛ ₀ . These alloys are found to exhibit large dielectric breakdown fields in the range 9–35 MV cm ⁻¹ with a linear dependence on x . This work provides the much needed advancement in the understanding of the properties of B _x Al _{1− x} N to aid their application in next‐generation devices.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231; SC0021230

OSTI ID:: 2512436

Journal Information:: Advanced Electronic Materials, Journal Name: Advanced Electronic Materials Journal Issue: 1 Vol. 11; ISSN 2199-160X

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

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