Computational Investigation of Optical, Thermal and Thermoelectric Properties of Cs₃P compound

Electronic, Thermal, Thermoelectric and Optical Properties of Cesium Phosphide Cs₃P, are determined by means of Full-potential (FP) Linearized Augmented Plane Wave (LAPW) method using DFT (Density Functional Theory). Band structure, Density of States and Principle Optical constants of the compound were calculated. The computed Band gap and DoS (Density of States) histograms of the compound are agree well with the experimental studies and are similar to the compound used as reference which has been previously studied. (paper)