Deliberately Designed Materials for Optoelectronics Applications

A novel class of semiconductors is introduced, based on computational design, to solve the long-standing problem of lattice and polarity mismatch in heteroepitaxial growth of III–V alloys on silicon substrates. Ab initio total-energy calculations and quasiparticle $\mathrm{GW}$ calculations are used to investigate the physical properties of these new semiconductors. One particular configuration is designed to match lattice constant and polarity with the Si(100) surface and to possess a direct band gap of $1.59\mu \mathrm{m}$, which is close to the canonical frequency used by the optoelectronics industry. These results could pave the way for eventual monolithic integration of optical materials on silicon.