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Prediction of two‐dimensional BiSb with puckered structure
Author(s) -
Tan C. G.,
Zhou P.,
Lin J. G.,
Sun L. Z.
Publication year - 2017
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201700051
Subject(s) - electronic band structure , piezoelectricity , materials science , band gap , monolayer , condensed matter physics , polarization (electrochemistry) , electronic structure , particle swarm optimization , optoelectronics , physics , nanotechnology , computer science , chemistry , algorithm , composite material
Using global particle‐swarm optimization method and first‐principles calculations, we predict that the monolayer BiSb with puckered structure (p‐BiSb) enjoys lowest energy in the configurations of the single layer BiSb theoretically predicted until now. Its moderate direct band gap predicted with HSE functional indicates that it is promising for further nano‐electronic and nano‐optical devices. Our calculations also reveal that uniaxial strain is an effective way to modulate its band gap. More importantly, p‐BiSb shows relatively large piezoelectric coefficient, indicating its potential for sensors. Top and side view of the structure of p‐BiSb and relaxed‐ion polarization change under applied uniaxial strain ( ϵ 11) along the a direction of p‐BiSb.