Light-induced interlayer charge transfer in staggered-type heterostructures (HSs) in transition-metal dichalcogenides provides the opportunity to improve the performance of optoelectronic applications. Herein, we employ density functional theory to investigate the vertical electric-field-controlled interlayer charge transfer in stacked MoX 2 /WX 2 (X=S, Se) HSs. Upon application of electric field from −3 to 3 V/nm, we observe the band-alignment transition, band inversion, and offset variations in these HSs. Furthermore, these electric fields are found to modulate charge localization/delocalization across the layers, which provides insight into charge transfer. The positive electric field is supposed to localize the charges in WS 2 , whereas the charges are localized in MoS 2 at negative electric field. Based on charge localization/delocalization, our study suggests that the interlayer hole transfer upon MoS 2 photoexcitation can be suppressed at higher positive electric fields, whereas electron transfer can be blocked by excitation of WS 2 . In contrast, negative electric fields (of −3 V/nm) can induce interlayer hole and electron transfer. Owing to the tunability of interlayer charge transfer by means of a vertical electric field, our findings bear paramount importance in modulating electron−hole recombination and charge-transfer time, which is beneficial for future optoelectronic devices.
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