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Piezoelectric properties of monolayer II–VI group oxides by first‐principles calculations
Author(s) -
Alyörük M. Menderes
Publication year - 2016
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.201600387
Subject(s) - piezoelectricity , monolayer , density functional theory , ion , materials science , group (periodic table) , oxide , piezoelectric coefficient , band gap , strain (injury) , stress (linguistics) , computational chemistry , condensed matter physics , chemistry , nanotechnology , physics , optoelectronics , composite material , organic chemistry , metallurgy , medicine , linguistics , philosophy
Abstract Piezoelectric properties of group II–VI oxide structures is carried out by first principles methods. Piezoelectric effect is the ability of the certain materials to generate an electric charge in response to applied mechanical stress, and it is also reversible. Two‐dimensional IIA/IIB–VI group oxides are expected to have great potential due to their non‐centrosymmetric structure and intrinsic large band gaps. PBE formulation and HSE06 hybrid functionals were used to get realistic forbidden bandgap values. Density functional theory‐based first‐principles calculations (DFT and DFPT) are used to investigate the piezoelectric stress, e 11 , and strain, d 11 , coefficients of monolayer IIA/IIB–VI group oxides (MO where M = Be, Mg, Ca, Sr, Ba, Zn, and Cd). We predicted that 2D II–VI family compounds exhibit highly promising piezoelectric properties. BeO has the highest e 11 and the BaO has the highest d 11 relaxed‐ion coefficients. All piezoelectricity calculation results give close values for the CaO structure. Calculation results show increasing trend for relaxed ion piezoelectric coefficients for IIA group and decreasing trend for IIB group, according to row number of the atoms. Our calculations reveal that II–VI family oxide structures are strong candidates for future atomically thin piezoelectric applications. Calculated DFT (clamped‐ion and relaxed‐ion) and DFPT values of (a) piezoelectric stress ( e 11 ) and (b) piezoelectric strain ( d 11 ) coefficients.