Modulation of the magnetic, electronic, and optical behaviors of WS2 after metals adsorption: A first-principles study

g-ZnO/Si9C15: a S-scheme heterojunction with high carrier mobility for photo-electro catalysis of water splitting

“…The similarity between our study and our peers’ indicates the reliability of our structural models. The formation energies ( E b ) of the A–C configurations are calculated based on the formula: 45,46 E b = E Total − E g-ZnO − E Si 9 C 15 , where E Total , E g-ZnO , and E Si 9 C 15 are the energies of the heterojunction, and g-ZnO, and Si 9 C 15 monolayers, respectively, as shown in Fig. 2(b).…”

Comparison of the effect of C doping on the photovoltaic properties of the defect state transition metal sulfur compounds MX2 (M = Mo, W; X = S, Te): a first-principles study

“…For the intrinsic MoTe 2 system, the optimized lattice constant is a = b = 3.562Å, which is essentially in agreement with the geometrical parameters calculated in the literature for a = b = 3.552Å [35] and a = b = 3.55Å [36], with errors of 0.282% and 0.338%. For the intrinsic WS 2 system, the optimized lattice constant is a = b = 3.181Å, and the errors in the geometrical parameters are 0.031% and 0.282% from the literature calculations for a = b = 3.170Å [37] and a = b = 3.190Å [38], respectively. The intrinsic MoS 2 , MoTe 2 , and WS 2 bandgap values of 1.651 eV, 1.064 eV, and 1.790 eV for direct bandgap semiconductors are similar to the results of 1.740 eV [39], 1.1 eV [40] and 1.78 eV [38] reported in the literature, and the computational results indicate the feasibility of the method.…”

Functionalization of an ionic honeycomb KF monolayer via doping

“…It is anticipated that this monolayer is an insulating 2D material and has no intrinsic magnetism. Reviewing the literature, we realized that different methods have been investigated to achieve efficient functionalization of 2D materials in order to make them more suitable for practical applications, including surface modication with atoms [41][42][43][44][45] and molecules, 46,47 creation of point defects, 48,49 and doping. 50,51 Herein, the doping approach is explored to further induce magnetic properties and functionalize the KF monolayer for spintronic applications, due to its simplicity and effectiveness.…”