Route to a direct-gap silicon allotrope Si.

Using swarm-intelligence-based structure prediction methods, we predict a novel direct bandgap silicon allotrope with open channels at ambient conditions. This silicon phase, termed Si, can be produced by removing Sr atoms from a new-SrSiclathrate-like compound, which is calculated to be thermodynamically stable under epitaxial strain at high pressures. Siis predicted to have a direct bandgap of ∼1.15 eV and exceptional optical properties. The prediction of novel silicon clathrate-like structure paves the way for the exploration of novel silicon phases with extensive application possibilities.