First principles investigation on electronic structure, elasticity, thermodynamic properties of α-Cu2As2O7

[Display omitted] •The mechanical and thermodynamical properties of α-Cu2As2O7 were calculated by DFT.•α-Cu2As2O7 exhibits metallic behavior and the value of bandgap is −0.29 eV.•The υ and B/G reveals that α-Cu2As2O7 has excellent plasticity.•α-Cu2As2O7 has a relatively lower thermal expansion and larger bulk modulus. In this paper, the electronic structure, elasticity and thermodynamic property of α-Cu2As2O7 were investigated by theoretical calculation. Electronic structure indicates that α-Cu2As2O7 shows a characteristic of p-type heavily doped semiconductor showing metallic property. The simulated elastic constant and phonon dispersion suggest its structure stability. The corresponding elastic modulus and Young‘s modulus demonstrate that α-Cu2As2O7 has relatively large plasticity. Further, the thermodynamic properties were investigated under pressures of 0–20 GPa, and the results show that α-Cu2As2O7 has a relatively lower thermal expansion and larger bulk modulus. Our research shows that α-Cu2As2O7 has excellent mechanical properties under high temperature and pressure as oxide-based electronic devices.