Investigation of the structural and electronic properties and surface passivation influence on electronic properties of (001) SbNSr3 nano-surfaces: A hybrid DFT study. (February 2022)

• Record Type: Journal Article
• Authors: Mousavinezhad, N.; Salehi, H.; Amiri, P.
• Is Part Of: Journal of physics and chemistry of solids. Volume 161(2022)
• Publication Date: 2022-02
• Subjects: Anti-perovskite -- SbNSr3 -- Surface passivation -- Electronic properties -- Density functional theory; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2021.110407
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: In this research, the (001) nano-surfaces of SbNSr3 with SbSr and NSr2 terminations are investigated using the hybrid density functional theory (DFT) calculations. The structural, energetic, and electronic properties and also surface passivation effects are studied for different thicknesses of the nano-surfaces. The calculations showed that the surface rumpling of the SbSr termination was larger than that of the NSr2 termination. The surface energy evaluation indicated that the difference in surface energy for the two terminations of (001) SbNSr3 nano-surfaces was about 0.002 eV/Å 2 . Therefore, it can be said that both SbSr- and NSr2 -terminated (001) surfaces of SbNSr3 are stable. Both types of nano-surfaces demonstrated a metallic nature due to the surface states while the bulk has a semiconducting character. Hydrogen atoms were used for surface passivation to remove the surface states in the band gap. The hydrogen passivation opened the band gap for both types of nano-surfaces. The calculated band gap of the SbSr termination was smaller than that of the NSr2 termination. The opened band gap in the SbSr-terminated nano-surfaces with the thicknesses of 3L–9L varied between 0.672 eV, 0.415 eV, 0.840 eV, and 0.808 eV. The calculated band gaps of the NSr2 -terminated nano-surfaces were 1.776, 1.033, 1.249, and 1.029 eV for the thicknesses of 3L, 5L, 7L and, 9L, respectively. Highlights: The (001) nano-surfaces of SbNSr3 are theoretically investigated. The SbSr termination has stronger rumpling parameter than the NSr2 termination. The electronic surface state are removed by hydrogen passivation. The opened band gap of the NSr2 termination larger than that of the SbSr termination.