First-principles study on the electronic and optical properties of the ZnTe/InP heterojunction

A direct Z-scheme g-C6N6/InP van der Waals heterostructure: a promising photocatalyst for high-efficiency overall water splitting

“…InP monolayer is cleaved from the (001) plane of the wurtzite phase of InP. The optimized lattice constant for InP is 4.21 Å, which agrees with previous studies of a = b = 4.15 Å [44]. In order to minimize the lattice strain, the g-C 6 N 6 /InP heterostructure is built by (1 × 1) of g-C 6 N 6 cell and ( √ 3 × √ 3) InP supercell, as shown in figures 1(a) and (b).…”

First‐Principles Study of the Electronic and Optical Properties of Bi2Se3/MoSe2 Heterojunction

“…It is obvious from Figure 5c that the average electrostatic potential of MoSe 2 is deeper than that of Bi 2 Se 3; this is related to the built-in electric field and the electronegativity of the atom. [69,70] When the monolayer MoSe 2 contacts with the monolayer Bi 2 Se 3 to form a heterojunction, because the Fermi level of the monolayer MoSe 2 is higher than that of Bi 2 Se 3 , the electrons in MoSe 2 will flow into Bi 2 Se 3 spontaneously, and the Fermi energy level decreases, and the band bends upward, and the electron depletion zone will be formed at the interface. The holes of monolayer Bi 2 Se 3 flow into MoSe 2 , the Fermi level increases, the band bends down, and the hole depletion region is formed.…”

“…Compared with the imaginary part of the dielectric, the same absorption peaks appear blueshifted, which is similar to previous studies. [69,82] This is mainly affected by the dielectric real part; through the analysis of the dielectric real part, we can see that in the range of 3.4-10.1 eV, the values of the dielectric real part of monolayer Bi 2 Se 3 are all less than 0, most of the dielectric real part of the heterojunction is less than 0, and a small part of monolayer MoSe 2 is less than 0, which indicates that the light propagation in this energy range is hindered, the reflection is inhibited, and the absorption dominates. [83] Comparing the absorption coefficients of monolayer Bi 2 Se 3 and the heterojunction, it is found that both maintain high optical absorption coefficients in the range 3.4-10.1 eV, and reach the maximum values at 5 and 6.3 eV, respectively.…”