Transactions of the Materials Research Society of Japan
Online ISSN : 2188-1650
Print ISSN : 1382-3469
ISSN-L : 1382-3469
Regular Papers
First-Principles Study of AlBN and Related Polytypes
Kazuaki KOBAYASHIShojiro Komatsu
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2013 Volume 38 Issue 3 Pages 485-492

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Abstract

We have investigated the electronic and lattice properties of AlBN and related ternary polytypes which are sp3-bonded compounds. Considered polytypes are 2H-, 3H-, 4H-, 5H-, 6H-, 3×2H-, and 12H. Internal atoms (Al or N) of AlN polytypes replaced with B, P, or As atoms as AlBN, AlPN, and AlAsN. Their electronic and lattice properties are optimized automatically by the first-principles molecular dynamics (FPMD) method. Their electronic band structures are non-metallic with the exception of 2H-AlBN(Al2BN), 4H-AlAsN(Al4AsN3), 4H-AlAsN0(Al4As2N2), and 4H-AlPN(Al4PN3). Most band gaps of calculated AlBN polytypes are indirect. One 3×2H-AlBN(Al5BN6) structure has a direct band gap although the band gaps of other calculated 3×2H-AlBN are indirect.

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© 2013 The Materials Research Society of Japan
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