DFT driven insights into physical, opto-electronic attributes of novel layered Sr2MO4 (M = Hf, Ti, V) perovskites for advanced solar cell applications
摘要
In this study, the structural, mechanical, optical and electronic properties of novel layered perovskites Sr2MO4 (M = Hf, Ti, V), have been calculated by using density functional theory for optoelectronic devices. Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) that is depend on density functional theory (DFT) with the support of WEIN2K has been used for calculation of above mentioned properties. Birch Murnaghan equation of states and tolerance factor has been applied to check the structural stability. Additionally, structural stability has been supported by the ground state energy values for all composites being negative. The band structure and total density of states indicate that direct band gaps of 3.19 eV for Sr2HfO4, 1.92 eV for Sr2TiO4, and 1.06 eV for Sr2VO4 have been observed. From partial density of states it can be concluded that that Hf-5d, Ti-3d, and V-3d orbital mostly contribute in conduction band formation. Between 0–13 eV, optical parameters calculations are made, taking into account the dielectric function, refractive index, optical conductivity, absorption coefficient and loss function. Optical properties study represents that “V” based layered perovskites i.e. Sr2VO4 has maximum absorption in UV–Visible range, optical conductivity, refractive index and minimum reflectivity and loss function, So it can be expected that it will be suitable material for optoelectronic and solar cell applications.