Theoretical study on the electronic structure, optical and photocatalytic properties of type-II As/CdO van der Waals heterostructure

Enhancement in photocatalytic water splitting using van der Waals heterostructure materials based on penta-layers

“…In order to assess the structural stability of p-Si 2 C 4 /p-X vdWHs, the binding energy E b was computed using the following equation: 69 E b = E p-Si 2 C 4 /p-X − E p-Si 2 C 4 − E p-X where, E p-Si 2 C 4 /p-X , E p-Si 2 C 4 and E p-X are the total energies of the vdWHs, pristine p-Si 2 C 4 and p-X monolayer, respectively. Our obtained binding energies for AA- and AB-stacking modes of vdWHs are listed in Table 2.…”

Theoretical Study on the Electronic Properties of Two-Dimensional Covalent Triazine Frameworks/As van der Waals Heterostructures

“…Te band structures of the monolayers As and CTF are described in Figures 1(b) and 1(e), respectively. For monolayer As, the conduction band minimum (CBM) is put on the Γ-M line near M points, and the valence band maximum (VBM) is put at Γ point, denoting an indirect semiconductor including a 1.69 eV band-gap, analogous to the similar theoretically obtained score by employing the PBE approach [36] (1.6 eV).…”

Surface Engineering toward High-Performance CsPbI3 Perovskite Solar Cells

“…The black phase is unstable at room temperature (RT) and would spontaneously degrade to nonperovskite δ-phase via a continuous phase evolution from α-phase to β-phase and then γ-phase under different conditions (Figure a,c). , In addition, δ- phase has the widest E g of ∼2.82 eV owing to the weakest antibonding character, while α-phase with mighty antibonding character shows the narrowest E g of ∼1.67 eV. , Along with the octahedral tilting of the Pb–I–Pb framework, the E g is slightly increased to ∼1.68 and ∼1.73 eV, which are indexed to β-phase and γ-phase, respectively (Figure b). The appropriate band gap for black perovskite phase leads to a wide light absorption spectrum, nearly covering the whole visible-light region, which makes it a promising photovoltaic material for solar cells …”