2022
DOI: 10.26434/chemrxiv-2022-mt165-v2
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AlInP(001) surface structure and electronic properties

Abstract: Total-energy and electronic structure calculations based on density-functional theory are performed in order to determine the atomic structure and electronic properties of Al0.5In0.5P(001) surfaces. It is found that most of the stable surfaces obey the electron counting rule and are characterized by surface atom dimerization. The dimer related surface states are predicted to occur in the vicinity of the bulk band edges. For a very narrow range of preparation conditions, ab initio thermodynamics predicts metal … Show more

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