Hybrid DFT calculations of the atomic and electronic structure for SbNSr3 antiperovskite (001) nanolayers
Paper ID : 1543-ICNS
Authors:
narges mousavinezhad1, hamdollah salehi *1, peiman amiri2
1Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
2Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
Abstract:
Atomic structure and the electronic properties of two possible terminations of the (001) nanolayers of SbNSr3 antiperovskite crystal were calculated for different thicknesses of 2D slabs using hybrid density functional, HSE functional. Results of the relaxed structure for each termination show that the relaxation mainly occurs on the uppermost two atomic layers, and larger rumpling locate at the first layer of the slabs. The largest rumpling belongs to SbSr- terminated. Analysis of the surface energies reveals that the nanolayers with NSr2- terminated have high surface energy than that of SbSr- terminated. Surface electronic calculations indicate that despite the semiconductor nature of SbNSr3 bulk, the surface states covered the gap in both terminations of SbNSr3 nanolayers that is due to dangling bonds. Our calculations show that the density of surface states in the NSr2- terminated nanolayers is higher than that of SbSr- terminated
Keywords:
SbNSr3 antiperovskite, density functional theory, HSE functional, nanolayers.
Status : Abstract Accepted (Poster Presentation)