Ab initio Study of Atomic Structure and Electronic Properties of Different Phases of Polymorphic Ag2S

Maxim A. Makeev, Ayaskanta Sahu, Nav Nidhi Rajput

Research output: Contribution to journalArticlepeer-review


Silver sulfide is a polymorphic material that exists in different crystalline forms including 3D structures with different symmetries, quasi-2D layers, and 0D quantum dots. The crystal structures of identified and characterized to date forms of Ag2S differ, and so do their electronic properties. In the past, two different bulk crystalline phases of Ag2S with the same symmetry have been characterized experimentally. Herein, an empirical relation is proposed, which allows for the identification of these experimentally observed structures of Ag2S as thermodynamically stable and predicts a new, potentially stable, crystalline phase of this material. The band structures of these three phases are investigated using computational quantum methods. The calculations are performed using the hybrid density functional approximation and quasiparticle partially self-consistent GW method. The effects of crystal structure on the semiconductor properties are discussed based on the results obtained for the three crystalline structures. The findings, reported in this work, can be of significance for technological applications that exploit the electronic properties of crystalline Ag2S.

Original languageEnglish (US)
Article number2100617
JournalPhysica Status Solidi (B) Basic Research
Issue number4
StatePublished - Apr 2022


  • AgS
  • density functional theory
  • electronic structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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