Accurate surface and interfacial properties from a nonempirical range-separated dielectric-dependent hybrid functional
Phys. Rev. B 113, 085122 – Published 11 February, 2026
DOI: https://doi.org/10.1103/7plx-jqlw
Abstract
Predicting interfacial electronic properties with quantitative accuracy is essential for the rational design of next-generation electronic and optoelectronic devices. We present a nonempirical screened-exchange dielectric-dependent range-separated hybrid (SE-DD-RSH) functional, in which the fraction of exact exchange is determined by the inverse macroscopic dielectric constant, and the range-separation parameter consistently accounts for both bulk and surface screening. This physically grounded framework removes the need for empirical tuning and provides a transferable description of bulk, surfaces, and interfaces. Benchmark calculations demonstrate that SE-DD-RSH yields band offsets and ionization potentials for semiconductor-semiconductor and semiconductor-oxide interfaces in excellent agreement with experiment and theory. Furthermore, the computed surface band structures and optical spectra closely reproduce -BSE results, confirming the accuracy and robustness of the approach. Overall, SE-DD-RSH offers a computationally efficient and predictive first-principles route for modeling interfacial electronic and optical properties across diverse material systems.