Ab initio band structure calculations of the low-temperature phases of Ag2Se, Ag2Te and Ag3AuSe2

Abstract

Ab initio band structure calculations of the low-temperature phases of Ag2Se, Ag2Te and Ag3AuSe2 Fang, C.M.; Groot, R.A. de; Wiegers, G.A. Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.

Low-Temperature Thermoelectric Properties of β-Ag2Se Synthesized by Hydrothermal Reaction

“…6, being in agreement with previous calculations. 13 Since the bottom of the conduction bands overlaps with the top of the valence bands, the results actually show that b-Ag 2 Se is a semimetal, which is contradictory to experimental observations. 2,3,18 In fact, it is well known that the bandgap is underestimated by DFT calculations.…”

“…In the simulations, the experimental lattice constants and the atomic parameters were taken from Ref. 13. The electronic structure of Ag 2 Se was computed by using the WIEN2K program 14 which uses the full-potential linearized augmented plane-wave (FLAPW) and local orbital methods.…”

Impedance spectroscopy study of phase transitions to ionic and superionic conductivity states in Ag2S and Ag2Se

“…The β-phase of Ag 2 Se is semimetal with overlapping c-v bands [10,14]. The plasma frequency ω p , which we determined via IR ellipsometry at T ≈ 300 K to be ε 1 (ω p ) = 0 (ћω p ≈ 0.07eV), yields n ≈ 3×10 18 cm -3 for the free carrier concentration.…”

Thermal stability of silver selenide thin films on silicon formed from the solid state reaction of Ag and Se films

“…Silver selenide undergoes a first order phase transition at ∼ 406 K [4]. The low temperature polymorph is a semiconductor with a narrow band gap of 70 meV at absolute zero [5]. Orthorhombic, tetragonal and triclinic structures have been reported for the low temperature phase [6][7][8][9].…”

“…Orthorhombic, tetragonal and triclinic structures have been reported for the low temperature phase [6][7][8][9]. Above the transition temperature, the compound is characterized by a cubic structure and high ionic conductivity [5].…”