First principles study of the structural, optoelectronic and mechanical properties of XLaS2 (X[dbnd]Cu, Zn) for optoelectronic applications

Abstract

The exploration of most suitable materials for optoelectronic applications is dire need of the current era of the Science and Technology. Here, we have discussed the structural parameters, optoelectronic and mechanical behavior of XLaS2 (XCu, Zn), monoclinic structures, for optoelectronic applications. The calculated lattice parameters for CuLaS2 are found to be a= 6.551 Å, b= 7.218 Å, c= 6.852 Å with lattice angles α= 90°, β= 98° and γ= 90°, while for ZnLaS2 these are a= 6.619 Å, b= 7.310 Å, c= 6.926 Å andα= 90°, β= 98° and γ= 90°. In addition, values of the energy band gap calculated for CuLaS2 and ZnLaS2 are 1.26 eV and 0.27 eV, respectively which reveal their semiconducting nature. The total density of states (TDOS) and partial density of states (PDOS) are determined using Perdew Burke Ernzerhof generalized gradient approximation (PBE-GGA). Moreover, dielectric function, absorption coefficient, refractive index, optical conductivity, reflectivity and energy loss function are evaluated with 0.5 eV smearing value for seeking their optical behavior. According to Born’s criterion, CuLaS2 is found brittle while ZnLaS2 as ductile material for different mechanical applications. Moreover, both these materials can hold an anisotropic behavior. Both these materials are found to be good absorber of Ultraviolet rays from the electromagnetic radiations, this unique quality has compelled us to declare them very suitable materials for optoelectronic applications.