Optoelectronic features of NbCu3Q4 (Q = S, Se) for p-type transparent conducting application: DFT and HSE06

A bicomponent synergistic MoxW1−xS2/aluminum nitride vdW heterojunction for enhanced photocatalytic hydrogen evolution: a first principles study

“…To obtain more accurate results, the energy band and optical absorption of all materials were calculated using the hybrid exchange-correlation functional HSE06. [56][57][58] Most of the data were processed using VASPKIT software. 59 The binding energy, E b , is calculated as:…”

Tuned optoelectronic and thermoelectric properties of TIMX2 through M=Ga,In X=S,Se,Te intercalation

“…By this optimized geometry, we find out the theoretical study of structural electronic and optical properties of TlX and TlMX 2 (M =In, Ga; X = Te, Se, S) compounds. We studied all these properties by using, full potential linearized augmented plane wave (FPLAPW) through WIEN-2k code [11][12][13][14][15][16][17][18], within the framework of the DFT [19][20][21][22][23][24][25][26]. The exchange correlation energy was calculated by means of the local density approximation (LDA) and the generalized gradient approximation (GGA) [27][28][29][30][31][32][33][34][35][36][37][38].…”