Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors
Combining two indirect-gap materials - with different electronic and optical gaps - to create a direct gap material represents an ongoing theoretical challenge with potentially rewarding practical implications, such as optoelectronics integration on a single wafer. We provide an unexpected solution to this classic problem, by spatially melding two indirect-gap materials (Si and Ge) into one strongly dipole-allowed direct-gap material. We leverage a combination of genetic algorithms with a pseudopotential Hamiltonian to search through the astronomic number of variants of Si{sub n}/Ge{sub m}/.../Si{sub p}/Ge{sub q} superstructures grown on (001) Si{sub 1-x}Ge{sub x}. The search reveals a robust configurational motif - SiGe{sub 2}Si{sub 2}Ge{sub 2}SiGe{sub n} on (001) Si{sub x}Ge{sub 1-x} substrate (x {le} 0.4) presenting a direct and dipole-allowed gap resulting from an enhanced {Gamma}-X coupling at the band edges.