Abstract
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 Ð point, indicating a direct band gap. While for Ag5PS4Cl2 compound the VBM occurs along the Z–S direction and CBM at Ð 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 orbital. The conduction band consists the major contribution of Ag-s/p orbital. Furthermore, the thermoelectric properties of both compounds were investigated by means of BoltzTraP code. The electrical conductivity, electrical resistivity, the power factor and Seebeck coefficient were investigated in the temperature range from 300 to 800 K. The electrical conductivity was enhanced by increasing the temperature, which leads to a small electrical resistivity and a large Seebeck coefficient. Consequently, large values of about 3.75×1011 and 1.2×1011 W/m K2 for Ag3PS4 and Ag5PS4Cl2 compounds were obtained. Therefore, the thermoelectric property of Ag3PS4 is not as good as that of Ag5PS4Cl2. Therefore, it can be concluded that Ag5PS4Cl2 is suitable for high performance thermoelectric application than Ag3PS4 at higher temperature.
Highlights
The most critical issues which arises the energy consumption along with the environmental pollution
It can be seen that the Valence Band Maximum (VBM) and Conduction Band Minimum (CBM) of Ag3PS4 compounds occurs along the Г point, showing the direct band gap
It can be concluded that Ag5PS4Cl2 is suitable for high performance thermoelectric application than Ag3PS4 at higher temperature
Summary
The most critical issues which arises the energy consumption along with the environmental pollution. In traditional fossil fuel machinery, as much as 70% of the energy is wasted heat related entropy [1]. Due to this glaring, the thermoelectric material has been spread out to be a broadly researched field, with the reason that they can animate the waste heat to electricity directly. The thermoelectric material has been spread out to be a broadly researched field, with the reason that they can animate the waste heat to electricity directly These properties (thermoelectric properties) are explicit by the figure of merit (ZT) as , ZT = S 2σ T The transition metal thiophosphates produces a variety of appealing class of compounds, which are focal point for the researchers for the reason of its numerous structural chemistries along with their physical properties [5]
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