Study on quaternary diamond-like Li2CaGeO4 properties for optoelectronic applications

Abstract

The materials properties of quaternary diamond-like Li2CaGeO4 have been studied. The computations are used through the full-potential linearized augmented plane wave method within the local orbitals and ultra-soft pseudo-potentials. Calculated structural parameters are found to be accordant with those of experiment. The elastic anisotropy of the crystal under focus is visualized and discussed. The calculated elastic constants Cij can permit the determination of the macroscopic mechanical parameters of the material under focus. The low-values of bulk modulus and shear modulus indicate that the material under focus should be a soft material. The higher is the value of the Young's modulus, the stiffer is the material of interest. The material under study is found to be an H→Г indirect band gap semiconductor. The main contributions are due to the Li-p and Li-s orbitals. By increasing the temperature results in a slight decrease of the dielectric constant. The authors findings regarding the electronic and optical spectra reveal that the candidates of interest can be a promising materials in optoelectronic devices for visible and ultraviolet domains.