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Title: Unexpected Stable Two-dimensional Silicon Phosphides with Different Stoichiometries [Highly stable two-dimensional silicon phosphides: Different stoichiometries and exotic electronic properties]

We report that the discovery of stable two-dimensional, earth-abundant, semiconducting materials is of great interest and may impact future electronic technologies. By combining global structural prediction and first-principles calculations, we have theoretically discovered several previously unknown semiconducting silicon phosphides (Si xP y) monolayers, which could be formed stably at the stoichiometries of y/x ≥1. Unexpectedly, some of these compounds, i.e., P-6m2 Si 1P 1 and Pm Si 1P 2, have comparable or even lower formation enthalpies than their previously known bulk allotropes. The band gaps (Eg) of Si xP y compounds can be dramatically tuned in an extremely wide range (0< E g < 3 eV) by simply changing the number of layers or applying an in-plane strain. Furthermore, we find that carrier doping can drive the ground state of C2/m Si 1P 3 from a nonmagnetic state into a robust half-metallic spin-polarized state, originating from its unique valence band structure, which can extend the use of Si-related compounds for spintronics.
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  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC36-08GO28308; AC02-05CH11231
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 12; Journal ID: ISSN 1098-0121
American Physical Society (APS)
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1180024