Study of the Effect of Exchange and Correlation Potential on the Electronic Properties of Mercury Chalcogenides

In this work, we present first-principles DFT calculations to predict the structural and electronic properties of HgX (X = S, Se, and Te) compounds. First-principles methods using the local density approximation (LDA) and generalized gradient approximation (GGA) lead to an underestimation of the band gap energy. The objective of this work is to use various exchange and correlation potentials (LDA, GGA-PBE, EVGGA, MBJGGA, MBJLDA, etc.) to determine the band gap energy and electronic properties. We show that the use of the modified Becke–Johnson (mBJ) approximation leads to very good agreement with the experimental band gap energies for mercury chalcogenides.