Abstract
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•Structural transformation for wurtzite BeO under in-plane strain at 16.3%.•Electronic band structure has transformed from direct to indirect when applying large strain.•Electronic and optical properties of unstrained and strained BeO were investigated.•A considerable anisotropy between the components was found for strained BeO.
Structural, electronic, and optical properties of wurtzite BeO under biaxial in-plane strain are investigated using first principles calculations. The present calculations are based on all the electrons’ Full-Potential Linearized Augmented Plane Wave plus local orbital (FP-LAPW + lo). The planar strain is introduced to investigate the bonding characteristics, electronic properties, and optical properties of BeO. We observe that BeO is more stable in an h-MgO structure under large tensile strains. Structural, electronic, dielectric, and optical properties of strain-free and strained BeO wurtzite crystal are examined. Our results indicate that the biaxial strains change the bond lengths between Be and O, and we observe a strong correlation between the structural changes accompanying biaxial strains with the electronic structure variations of BeO. The variation in planar strains has a significant impact on the band gap of BeO, which could be proposed as potential candidate for optoelectronic applications.