Ab initio Study of Atomic Structure and Electronic Properties of Different Phases of Polymorphic Ag2S. Issue 4 (10th February 2022)

• Record Type: Journal Article
• Authors: Makeev, Maxim A.; Sahu, Ayaskanta; Rajput, Nav Nidhi
• Is Part Of: Physica status solidi. Volume 259:Issue 4(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-02-10
• Subjects: Ag2S -- density functional theory -- electronic structure; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.202100617
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : 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 Ag2 S differ, and so do their electronic properties. In the past, two different bulk crystalline phases of Ag2 S 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 Ag2 S 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 Ag2 S. Abstract : Using experimental data on two known phases of Ag2 S, an empirical relation that has the potential to predict potentially stable structures is proposed. By employing this relation and performing density functional theory based analysis of energetic stability, a new phase of Ag2 S is found. The relationships between structure and electronic properties of the three phases of Ag2 S are discussed.