“…From Fig. 3, the electronic band structure calculations based on the optimized cell give a direct band gap of 3.895 eV, which is very close to the Therefore, our DFT+U calculation with ab initio-determined Hubbard-U parameters for fully-occupied Zn 3d 10 , as well as the p orbitals for the S and O sites, are self-consistent and reliable, as has also been illustrated in our previous work. 33 -36,52,53,59,78 Fig.…”