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First-principles calculations are performed to study the structural andoptoelectronic properties of the newly synthesized nonisovalent andlattice-matched (Si2)0.6(AlP)0.4 alloy [T. Watkins et al., J. Am. Chem. Soc.2011, 133, 16212.] We find that the ordered CC-Si3AlP with a basic unit of oneP atom surrounded by three Si atoms and one Al atom is the most stable onewithin the experimentally observed unit cell.1 Si3AlP has a larger fundamentalband gap and a smaller direct band gap than Si, thus it has much higherabsorption in the visible light region. The calculated properties of Si3AlPsuggest that it is a promising candidate for improving the performance of theexisting Si-based solar cells. The understanding on the stability and bandstructure engineering obtained in this study is general and can be applied forfuture study of other nonisovalent and lattice-matched semiconductor alloys.

Si3AlP: A new promising material for solar cell absorber