Effects of electric field and strain engineering on the electronic properties, band alignment and enhanced optical properties of ZnO/Janus ZrSSe heterostructures

Abstract

Here, in this work, we investigate the structural, electronic and optical features of ZnO/ZrSSe vdWHs for different stacking patterns of ZnO/SeZrS and ZnO/SZrSe by employing first-principles calculations.

Boosting the photocatalytic H2 evolution activity of type-II g-GaN/Sc2CO2 van der Waals heterostructure using applied biaxial strain and external electric field

“…The band offset is principally caused by the significant potential drop, which will aid in the separation and transfer of electron–hole pairs. 80 …”

Two-dimensional heterostructures for photocatalytic water splitting: a review of recent progress

“…The C 2 N/WS 2 vdW heterostructure can significantly reduce the exciton binding energy compared with the individual C 2 N and WS 2 monolayers, as shown in figure 5(a), which is more favorable for separation of photon-generated electron-hole pairs [128]. Furthermore, the vdW heterostructures have tunable electronic property by interface coupling [132], external strain [60,133] and electric field [134,135]. For example, figure 5(b) shows the energy level of band edge positions for ZnO/GaN vdW heterostructure under different external biaxial strain.…”

Efficient Modulation of Schottky to Ohmic Contact in MoSi2N4/M3C2 (M = Zn, Cd, Hg) van der Waals Heterostructures

“…The yellow area indicates charge accumulation, and the cyan area represents charge depletion (Figure ). The MoSi 2 N 4 monolayer is mainly covered by cyan areas and a small yellow area, forming a hole-rich center, and the M 3 C 2 monolayer is mainly covered by yellow areas and a small cyan area, forming electron-rich sites, thus promoting carrier separation as shown in (Figure a–c). The charge redistribution happens mainly in the interface region of the MoSi 2 N 4 /M 3 C 2 vdWHs.…”

“…The yellow area indicates charge accumulation, and the cyan area represents charge depletion (Figure 6). 63 The MoSi 2 N 4 monolayer is mainly covered by cyan areas and a small yellow area, forming a holerich center, and the M 3 C 2 monolayer is mainly covered by yellow areas and a small cyan area, forming electron-rich sites, thus promoting carrier separation as shown in (Figure 6a−c In addition to the Schottky barrier, the formation of a tunneling barrier height (Φ TB ) at the MoSi 2 N 4 /M 3 C 2 gap impedes the charge injection efficiency. The Φ TB and the tunneling barrier width d TB can be determined from the planeaveraged electrostatic potentials of the MoSi 2 N 4 /M 3 C 2 vdWHs, which are calculated as shown in Table 3.…”