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Accurate prediction of band gaps in semiconductors is essential for advancingmaterials science and semiconductor technology. This paper extends theconventional Perdew-Burke-Ernzerhof (PBE) functional to a broad range ofsemiconductors, addressing the complexities introduced by varying treatments ofthe exchange and correlation enhancement factors within the framework ofDensity Functional Theory (DFT). These customized functionals provide a moretransparent solution than previous DFT+U approaches, which required largenegative U values for various chalcogens and pnictides (such as Sulfur (S),Selenium (Se), and Phosphorus (P)) which is physically unrealistic. Thecalculations based on these customized functionals are also much morecost-effective than GW or HSE-based calculations. Although the modifiedfunctionals are primarily focused on band gap predictions, they still providereasonably accurate lattice constants.

Customizing PBE Exchange-Correlation functionals: A comprehensive approach for band gap prediction in diverse semiconductors