Journal of Material Sciences & Engineering

Reshak AH

Publications

• Research Article
  Electronic Structure and Thermal Study of Ag3PS4 and Ag5PS4Cl2 from Direct to Indirect Energy Gap
  Author(s): Reshak AH and Sikander AzamReshak AH and Sikander Azam
  
  The band structure and density of states of the orthorhombic Ag3PS4 and Ag5PS4Cl2 compounds has been investigated. The calculations are derived from the total-energy calculations using the Full Potential-Linearized Augmented Plane Wave (FPLAPW) method. The exchange and correlation potential is treated by the Local Density Approximation (LDA), Generalized Gradient Approximation (GGA) and Engel Vosko GGA. From the study of the band structure we confirmed that the Valence Band Maximum (VBM) and Conduction Band Minimum (CBM) of Ag3PS4 compounds situated at �?�?�?? point, indicating a direct band gap. While for Ag5PS4Cl2 compound the VBM occurs along the Z–S direction and CBM at �?�?�?? point exhibiting indirect band gap. The partial density of states confirm that the lower part of the valence band is dominated by S-s orbital, the mid part by P-s orbital and the VBM by the Ag-d o.. Read More»
  DOI: 10.4172/2169-0022.1000139

  Abstract PDF