Full text loading...
The crystal structure of in (a) KS, (b) ST, and (c) PMCA structures.
The partial and total DOS of in KS and ST structures and the partial DOS in the KS structure.
The measured lattice constant , tetragonal distortion parameter , and band gap of samples in different structures. In the PD-KS structure, the atoms in the layer are assumed to be randomly distributed.
Calculated lattice constant, tetragonal distortion parameter, crystal field splitting, energy difference per atom relative to the lowest-energy structure, and direct band gap using GGA. The corrected band gaps according to HSE06 calculation are given in parenthesis.
Article metrics loading...