  First-principles calculations are performed to study the structural and
optoelectronic properties of the newly synthesized nonisovalent and
lattice-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 one
P atom surrounded by three Si atoms and one Al atom is the most stable one
within the experimentally observed unit cell.1 Si3AlP has a larger fundamental
band gap and a smaller direct band gap than Si, thus it has much higher
absorption in the visible light region. The calculated properties of Si3AlP
suggest that it is a promising candidate for improving the performance of the
existing Si-based solar cells. The understanding on the stability and band
structure engineering obtained in this study is general and can be applied for
future study of other nonisovalent and lattice-matched semiconductor alloys.
