Band Structure Analysis, Mechanical and Thermoelectric Properties of CdSe - First Principles DFT Study

The detailed band structure analysis along with elastic, mechanical and thermoelectric properties calculations of CdSe have been made by using  Density Functional Theory (DFT) in conjunction with Wien2k code, where the exchange-correlation effects were treated using the Generalized Gradient Approximation (GGA). The band structure and density of states of CdSe is analysed in terms of contribution from various s, p and d-states of the constituent Cd and Se elements.  This detailed analysis reveals the semiconductor nature of CdSe with the band gap value of 0.468 eV and major contribution around the fermi energy level is due to Cd - s and Se -p states.  The calculated elastic constants and mechanical properties confirms the mechanical stability and ductility of the studied material.  From the thermoefficiency calculation, the CdSe is identified as a suitable material for thermoelectric applications.