Effects of electric field and strain engineering on the electronic properties, band alignment and enhanced optical properties of ZnO/Janus ZrSSe heterostructures
Dat D. Vo, Tuan V. Vu, Thị Huyền Nguyễn, Nguyen N. Hieu, Huynh V. Phuc, Nguyễn Thị Thanh Bình, M. Idrees, B. Amin, Chuong V. Nguyen
Abstract
weak vdW forces, leading to easy exfoliation of the layers. More interestingly, both the ZnO/SeZrS and ZnO/SZrSe vdWHs posses type-II band alignment, making them promising candidates for the use of photovoltaic devices because the photogenerated electrons-holes are separated at the interface. The ZnO/ZrSSe vdWHs for both models possess high performance absorption in the visible and near-infrared regions, revealing their use for acquiring efficient photocatalysts. Moreover, the band gap values and band alignments of the ZnO/ZrSSe for both models can be adjusted by an electric field as well as vertical strains. There is a transformation from semiconductor to metal under a negative electric field and tensile vertical strain. These findings demonstrate that ZnO/ZrSSe vdWHs are a promising option for optoelectronic and nanoelectronic applications.