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First‐principles study of the structures and fundamental electronic properties of two‐dimensional P 0.5 As 0.5 alloy
Author(s) -
Tan Na,
He Chaoyu,
Tang Chao,
Zhong Jianxin
Publication year - 2017
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201700157
Subject(s) - alloy , electronic structure , materials science , binary number , lattice (music) , work (physics) , band gap , condensed matter physics , electronic band structure , physics , thermodynamics , mathematics , metallurgy , arithmetic , acoustics
In this work, the structures, stabilities and electronic properties of 25 possible two‐dimensional (2D) binary P 0.5 As 0.5 alloys were systematically investigated. We found that α‐ and β‐phase are the two most favourable lattice configurations for atomic positional fluctuation. Moreover, we show that the predicted structure IV is slightly more stable than the previously proposed structure III for elementary distribution. Our results indicate that atomic positional fluctuation and elementary distribution are two effective routes to modulating the electronic properties of the 2D P 0.5 As 0.5 alloy with direct or indirect band‐gaps. New ground states for 2D binary P 0.5 As 0.5 alloy.