Dangling bonds, the charge neutrality level, and band alignment in semiconductors

Varley, J. B.; Weber, J. R.; Janotti, A.; Van de Walle, C. G.

doi:10.1063/5.0190043

Title: Dangling bonds, the charge neutrality level, and band alignment in semiconductors

Journal Article · 16 February 2024 · Journal of Applied Physics

DOI: https://doi.org/10.1063/5.0190043 · OSTI ID:2448041

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Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Intel Corporation, Hillsboro, OR (United States)
Univ. of Delaware, Newark, DE (United States)
Univ. of California, Santa Barbara, CA (United States)

We present a systematic study of the electronic properties of dangling bonds (DBs) in a variety of semiconductors and examine the relationship between DBs and the charge neutrality level (CNL) in the context of band alignments of semiconductors. We use first-principles calculations based on density functional theory to assess the energetics of DBs in a set of diamond-structure group-IV and III–V or II–VI zinc-blende-structure semiconductors, considering both cation and anion-derived states. We examine the charge-state transition levels of DBs to assess whether they can serve as a CNL to align band structures, by comparing with offsets calculated from interface calculations. Our results show that this approach for evaluating the CNL yields quantitative results for band offsets and provides useful insights. We discuss the relation with alternative approaches for determination of CNLs based on branch-point energies or transition levels of interstitial hydrogen.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2448041

Report Number(s):: LLNL--JRNL-857702; 1087904

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 7 Vol. 135; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Dangling bonds, the charge neutrality level, and band alignment in semiconductors

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