Abstract
Exploring metal–semiconductor electrical contact behaviors is highly desirable for developing high-performance new devices. Here, transition metal halide ZrX2 (X = Cl, Br, I)/Zr2Cl2 vdW heterojunctions are constructed by semiconducting ZrX2 and metallic Zr2Cl2 monolayers. Our calculations reveal that such metal–semiconductor heterojunctions possess very high energetic, thermal, dynamic and mechanical stability, with p-type Schottky contacts in the intrinsic state, and their Schottky barrier height (SBH) decreases with the atom number of haloid elements increased. Particularly, ZrI2/Zr2Cl2 heterojunction exhibits a very low p-type SBH, 0.18 eV, favorably to design high-performance Schottky devices. Their electronic and electrical contact properties can also be modulated by physical field coupling effects. For example, p-type SBH decreases continuously to obtain quasi-Ohmic contact under applied compressive strain, and the p-type Schottky contact can be transformed to p-type Ohmic contacts under suitable positive external electric field for all heterojunctions. Particularly, ZrI2/Zr2Cl2 heterojunction achieves Ohmic contact by a relatively low positive electric field, 0.15 V/Å. It is also shown that all heterojunctions possess high intrinsic light absorption capability. The light absorption performance of ZrBr2/Zr2Cl2 heterojunction would undergo a significant enhancement under electric field. Therefore, these suggested heterojunctions hold promising application potentials for developing electronic and optoelectronic devices.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call