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The band gap engineering of group IV semiconductors has not been wellexplored theoretically and experimentally, except for SiGe. Recently, GeSn hasattracted much attention due to the possibility of obtaining a direct band gapin this alloy, thereby making it suitable for light emitters. Other group IValloys may also potentially exhibit material properties useful for deviceapplications, expanding the space for band gap engineering in group IV. In thiswork the electronic band structure of all group IV semiconductor alloys isinvestigated. Twelve possible A:B alloys, where A is a semiconducting host (A =C, Si, and Ge) and B is an isovalent dopant (B = C, Si, Ge, Sn, and Pb), werestudied in the dilute regime (0.8%) of the isovalent dopant in the entireBrillouin zone (BZ), and the chemical trends in the evolution of theirelectronic band structure were carefully analyzed. Density functional theorywith state-of-the-art methods such as meta-GGA functionals and a spectralweight approach to band unfolding from large supercells was used to obtaindopant-related changes in the band structure, in particular the direct band gapat the {\Gamma} point and indirect band gaps at the L(X) points of the BZ.Analysis of contributions from geometry distortion and electronic interactionwas also performed. Moreover, the obtained results are discussed in the contextof obtaining a direct fundamental gap in Ge:B (B = C, Sn, and Pb) alloys, andintermediate band formation in C:B (B = Sn and Pb) and Ge:C. An increase inlocalization effects is also observed: a strong hole localization for alloysdiluted with a dopant of a larger covalent radius and a strong electronlocalization for alloys with a dopant of smaller radius. Finally, it is shownthat alloying Si and Ge with other elements from group IV is a promising way toenhance the functionality of group IV semiconductors.

The effect of isovalent doping on the electronic band structure of group IV semiconductors