The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102,
226401 (2009) PRLTAO 0031-9007 10.1103/PhysRevLett. 102.226401](TB-mBJ) yields …

The elastic, electronic, and dielectric properties of layered transition metal dichalcogenides
MX2 (M= Zr and Hf; X= S, Se) have been investigated using density functional theory (DFT) …

We report the use of Boltzmann transport theory to investigate the electrical properties of
thermoelectric Mg 2 Si, Mg 2 Sn, and a supercell model of the 50-50 alloy. The results are …

We investigate the electronic and thermal transport properties of bulk MX 2 compounds (M=
Zr, Hf and X= S, Se) by first-principles calculations and semi-classical Boltzmann transport …

A semilocal exchange-correlation functional is proposed with the efficient prediction of the
solid-state band gap. The underlying construction of the exchange functional is based on the …

Zirconium disulfide (ZrS2) and zirconium diselenide (ZrSe2) are promising materials for
future optoelectronics due to indirect band gaps in the visible and near-infrared (NIR) …

Ab initio total energy calculations were performed to study in details the structural, elastic,
electronic, chemical bonding and optical properties of Cu-based ternary oxides ACuO (A …

Because transition metal dichalcogenides (TMDs) can withstand high strain, strain
engineering has shown to be an attractive strategy for modulating TMD characteristics and …

The search for a semiconductor with an optimal band gap of about 2.0 eV as a photocatalyst
for efficient water splitting using solar energy is one of the noble missions of material …

Group IVB (Zr and Hf) transition metal dichalcogenides (TMDs) have attracted considerable
attention due to their predicted excellent electronic properties that are superior to group VIB …