Formation of intrinsic point defects in AlN: a study of donor and acceptor characteristics using hybrid QM/MM techniques

Author:

Zhu Lei12ORCID,Zhang Xingfan1ORCID,Hou Qing34ORCID,Lu You5ORCID,Keal Thomas W.5ORCID,Buckeridge John6,Catlow C. Richard A.17ORCID,Sokol Alexey A.1ORCID

Affiliation:

1. Department of Chemistry, University College London, London, WC1H 0AJ, UK

2. Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, UK

3. School of Artificial Intelligence Science and Technology, University of Shanghai for Science and Technology, Shanghai, 200093, China

4. Institute of Photonic Chips, University of Shanghai for Science and Technology, Shanghai, China

5. STFC Scientific Computing, Daresbury Laboratory, Warrington, Cheshire WA4 4AD, UK

6. School of Engineering, London South Bank University, 103 Borough Road, London, SE1 0AA, UK

7. School of Chemistry, Cardiff University, Park Place, Cardiff CF10 1AT, UK

Abstract

The wide-gap material aluminium nitride (AlN) is gaining increasing attention for its applications in optoelectronics, energy, and quantum computing, making the investigation of its defect properties crucial for effective use in these fields.

Funder

Engineering and Physical Sciences Research Council

ARCHER Service

Publisher

Royal Society of Chemistry (RSC)

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