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Updated: Feb 14, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Spin splitting and p-/n-type doping of two-dimensional WSe2/BiIrO3(111) heterostructures
Yanli Ji1, Yan Song, Jijun Zou
1Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, School of Science, Tianjin University, Tianjin 300354, China. miwenbo@tju.edu.cn.
Abstract:
The electronic structure of monolayer WSe2/BiIrO3(111) interfaces is investigated by first-principles calculations. The different polar directions of bilayer BiIrO3(111) can induce the p- or n-type doping of WSe2, indicating that the conductivity of monolayer WSe2 can be effectively modulated by switching the polarization of bilayer BiIrO3(111). Meanwhile, in B1 and B4 models, the spin splitting energies of WSe2 are 413.7 and 416.6 meV, which decrease by 52.9 and 50.0 meV compared to that of pristine monolayer WSe2 of 466.6 meV. Additionally, by applying a perpendicular electric field of 0.1 V nm-1, the spin splitting can be increased from 413.7 to 421.5 meV. However, spin splitting shows robustness against large electric fields. The results are useful in the design of novel two-dimensional transition metal dichalcogenide devices.
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