Electron structure and density of states' calculations of Ag2S and Ag2Se crystals from first-principle

Aliyev Y., Ismayilova N., Novruzov R., Dashdamirov A., Huseynov H., Jabarov S., ...More

Modern Physics Letters B, vol.33, no.21, 2019 (SCI-Expanded, Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 33 Issue: 21
  • Publication Date: 2019
  • Doi Number: 10.1142/s0217984919502427
  • Journal Name: Modern Physics Letters B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Keywords: Ag2S, Ag2Se, Electron structure
  • Open Archive Collection: Article
  • Azerbaijan State University of Economics (UNEC) Affiliated: No

Abstract

The results of calculations of the electron structure for Ag2S and Ag2Se crystals from first-principle in the framework of density functional theory (DFT) are presented in this work. The origin of the bands from s,p and d electron states of Ag, S and Se atoms are investigated. It was established that the orthorhombic Ag2Se crystal shows semiconductor properties in P2221 and P212121 space groups and semimetallic properties in Im-3m space groups with cubic crystal system. Monoclinic crystal type of Ag2S shows semiconductor properties in P21/c space group. However, semimetallic properties manifested itself in monoclinic Ag2S in P21 and cubic Ag2S structure in Im-3m phases.