2020
DOI: 10.1039/d0ra00917b
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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.

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Cited by 19 publications
(4 citation statements)
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“…The band offset is principally caused by the significant potential drop, which will aid in the separation and transfer of electron–hole pairs. 80 …”
Section: Resultsmentioning
confidence: 99%
“…The band offset is principally caused by the significant potential drop, which will aid in the separation and transfer of electron–hole pairs. 80 …”
Section: Resultsmentioning
confidence: 99%
“…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.…”
Section: Why Heterostructures?mentioning
confidence: 99%
“…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.…”
mentioning
confidence: 93%
“…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.…”
mentioning
confidence: 99%