Analysis The Mechanical And Optical Properties Of XAgO2 (X=Al,Co) Under Pressure For Flexible Solar Cell: A First-Principles Insights

we have explored structural and optical properties of XAgO₂(X=Al, Co) under different pressure such as 0 GPa, 5 GPa, 10 GPa and 15GPa by using first-principles calculations. The optimized lattice parameters are in good agreement with the experimental values [1]. XAgO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> is ductile under considered pressure. The elastic constants increase with pressure and it is indicating the increase of resistance against hydrostatic pressure. Moreover the band gap increases with increase in pressure and exhibits semiconducting nature within the applied pressures. The calculated density of state (DOS) indicates the semiconducting nature under different pressure. Important optical parameters such as dielectric constants, extinction coefficient, refractive index, absorption coefficient, photoconductivity and reflectivity are calculated and discussed in detail. The absorption and photoconductivity of XAgO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> increase with the pressure at certain energy range whereas it decreases for other energy. The maximum absorptions are found in ultraviolet region along xx axis for both compounds. Beside the performance of XAgO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> at various pressures is mostly incomparable. The maximum value of optical conductivity at 5GPa for COAgO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> and AlAgO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> are 6632 Scm⁻¹ and 6355 Scm⁻¹ respectively. The calculated reflectivity and conductivity for both compounds in the infrared and visible regions indicate that XAgO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> could be potential materials for flexible photovoltaic applications.