The effect of isovalent doping on the electronic band structure of group IV semiconductors (2203.10361v1)

Abstract: The band gap engineering of group IV semiconductors has not been well explored theoretically and experimentally, except for SiGe. Recently, GeSn has attracted much attention due to the possibility of obtaining a direct band gap in this alloy, thereby making it suitable for light emitters. Other group IV alloys may also potentially exhibit material properties useful for device applications, expanding the space for band gap engineering in group IV. In this work the electronic band structure of all group IV semiconductor alloys is investigated. 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), were studied in the dilute regime (0.8%) of the isovalent dopant in the entire Brillouin zone (BZ), and the chemical trends in the evolution of their electronic band structure were carefully analyzed. Density functional theory with state-of-the-art methods such as meta-GGA functionals and a spectral weight approach to band unfolding from large supercells was used to obtain dopant-related changes in the band structure, in particular the direct band gap at the {\Gamma} point and indirect band gaps at the L(X) points of the BZ. Analysis of contributions from geometry distortion and electronic interaction was also performed. Moreover, the obtained results are discussed in the context of obtaining a direct fundamental gap in Ge:B (B = C, Sn, and Pb) alloys, and intermediate band formation in C:B (B = Sn and Pb) and Ge:C. An increase in localization effects is also observed: a strong hole localization for alloys diluted with a dopant of a larger covalent radius and a strong electron localization for alloys with a dopant of smaller radius. Finally, it is shown that alloying Si and Ge with other elements from group IV is a promising way to enhance the functionality of group IV semiconductors.