Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor.

The correct treatment ofdelectrons is of prime importance in order to predict the electronic properties of the prototype chalcopyrite semiconductors. The effect ofdstates is linked with the anion displacement parameteru, which in turn influences the bandgap of these systems. Semilocal exchange-correlation functionals which yield good structural properties of semiconductors and insulators often fail to predict reasonableubecause of the underestimation of the bandgaps arising from the strong interplay betweendelectrons. In the present study, we show that the meta-generalized gradient approximation (meta-GGA) obtained from the cuspless hydrogen density (MGGAC) (2019Phys. Rev.B 100 155140) performs in an improved manner in apprehending the key features of the electronic properties of chalcopyrites, and its bandgaps are comparative to that obtained using state-of-art hybrid methods. Moreover, the present assessment also shows the importance of the Pauli kinetic energy enhancement factor,α= (τ-τW)/τunifin describing thedelectrons in chalcopyrites. The present study strongly suggests that the MGGAC functional within semilocal approximations can be a better and preferred choice to study the chalcopyrites and other solid-state systems due to its superior performance and significantly low computational cost.