Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a nonempirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory

The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density -functional -theory (DFT) -based approaches. Addressing this issue, we demonstrate that very accurate results can be obtained using a nonempirical screened dielectric -dependent hybrid (DDH) functional. This approach showcases its impressive capability to accurately determine band gaps, optical bowing parameters, and optical -absorption spectra for chalcopyrite systems. What sets the screened DDH functional apart is its adeptness in capturing the many -body physics associated with highly localized d electrons. Notably, the accuracy is comparable to the many -body perturbation -based methods (such as G0W0 or its various approximations for band gaps and the Bethe-Salpeter equation on the top of the G0W0 or its various approximations for optical spectra) with less computational cost, ensuring a more accessible application across various research domains. The present results show the predictive power of the screened DDH functional, pointing toward promising applications where computational efficiency and predictive accuracy are crucial considerations. Overall, the screened DDH functional offers a compelling balance between cost-effectiveness and precision, making it a valuable tool for future endeavors in exploring chalcopyrite semiconductors and beyond.