Structural, electronic and optical properties of InP under pressure: An ab-initio study

Investigation of the Optoelectronic and Photovoltaic Properties of YxIN1-xP Alloys using First Principles Calculations

“…4a, which the maximum of the valence band and the minimum of the conduction band situated at  point, therefore InP exhibits a direct transition with an energy gap of about 1.43 eV, which confirms the semiconductor behavior. This value is in good agreement with the experimental value at T=0 K, Eg= 1.423 eV [57] and better than predicted other theoretical values 1.33 eV [41] and 1.374 eV [58]. Employing the mBJ potential yields a better estimation of the band gaps of semiconductors over the LDA and GGA potentials [35].…”

“…We noticed the week contribution of In(d) state in both valence and conduction regions. These results of InP appear similar to other theoretical works[41],[35]. For the Y0.25In0.75P alloy, when pure InP is doped by 25% y concentration, the band structure depicted in Fig.4bkeeps the Zinc Blende configuration and shows an enlarged direct band gap by 34% (𝐸 𝑔 = 2.17 𝑒𝑉).…”

Interatomic Potential for InP

“…A broad range of applications of InP stipulates growing interest in theoretical modeling of its atomic structure under various conditions. One can consider a quantum-mechanical (first-principles) calculations based on density functional theory (DFT) that are now routinely used to investigate, e.g., high-pressure phase transitions [ 10 ], native point defects [ 11 ], electronic [ 12 , 13 ], and elastic properties [ 14 ]. On the other side, although this method is highly transferable and gives good results, it uses a significant amount of computational resources, which limits simulations to small systems consisting of no more than a few hundred atoms.…”