Comment on “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach”

Authors: M. Amsler, J.A. Flores-Livas, S. Botti, M.A.L. Marques, and S. Goedecker

Ref.: Phys. Rev. Lett. 112, 199801 (2014)

Abstract: In the letter of Xiang et al. a novel, metastable cubic silicon phase, Si20-T, was theoretically predicted by the modified particle swarm optimization method CALYPSO. The optical absorption of this phase was computed and compared to that of diamond silicon. Si20-T exhibits a quasidirect gap of 1.55 eV and has a stronger absorption in the visible compared to diamond silicon, which makes it a candidate as a solar energy absorber. However, we have strong reasons to believe that this phase cannot be experimentally synthesized via strong compression/decompression or through molecular encapsulation as proposed by the authors.

Bibtex:

@article{Amsler_2014,
doi = {10.1103/physrevlett.112.199801},
url = {https://doi.org/10.1103%2Fphysrevlett.112.199801},
year = 2014,
month = {may},
publisher = {American Physical Society ({APS})},
volume = {112},
number = {19},
author = {Maximilian Amsler and Jos{\'{e}} A. Flores-Livas and Silvana Botti and Miguel{\hspace{0.167em}}A.{\hspace{0.167em}}L. Marques and Stefan Goedecker},
title = {Comment on {\textquotedblleft}Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach{\textquotedblright}},
journal = {Physical Review Letters}
}