In this work, we construct the BlueP/ZrSSe heterostructure and explore systematically its electronic characteristics and interface features in the framework of first principles calculations. The stacking and electric field effects on the interface characters of BlueP/ZrSSe heterostructure are also considered. We find that the BlueP layer interacts with Janus ZrSSe layer via the weak van der Waals forces, which keeps the BlueP/ZrSSe heterostructure feasible. Both the BlueP/SZrSe and BlueP/SeZrS heterostructures possess indirect semiconductor and exhibits type-I band alignment. Furthermore, electric field can tune the band alignment and switch the BlueP/ZrSSe heterostructure from semiconductor to metal. These findings could provide a helpful guidance for using BlueP/ZrSSe heterostructure in practical applications of nanoelectronics and optoelectronics.

在这项工作中，我们构造了BlueP / ZrSSe异质结构，并在第一性原理计算的框架内系统地探索了其电子特征和界面特征。还考虑了堆叠和电场对BlueP / ZrSSe异质结构界面特征的影响。我们发现，BlueP层通过弱的范德华力与Janus ZrSSe层相互作用，这使BlueP / ZrSSe异质结构可行。BlueP / SZrSe和BlueP / SeZrS异质结构均具有间接半导体，并表现出I型能带对准。此外，电场可以调节能带排列，并将BlueP / ZrSSe异质结构从半导体转换为金属。