Recently, significant efforts have been devoted to search new or improve existing photovoltaic materials. It is very exciting to notice that, Si3AIP, an alloy between Si and A1P, has been successfully synthesized by Watkins et al.using gas source (GS) MBE. This material is lattice matched to Si and could have potential to significantly improve the performance of crystalline Si solar cells. Unfortunately, so far, no detail theoretical study has been carried out to understand the atomic configurations and optoelectronic properties of this nonisovalent semiconductor alloy except one paper2 which just gives the band structures but no more detail theoretical discussions.
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