Vibrational properties of Cu3XY4 sulvanites (X = Nb, Ta, and V; and Y = S, and Se) by ab initio molecular dynamics

Joaquín Peralta, Camilo Valencia-Balvín

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

In this work, we present a structural and dynamic characterisation of six different types of sulvanites Cu3XY4 with X = Nb, V and Ta, and Y = S and Se. These materials have been the subject of intense study in recent times primarily as potential candidates for solar cell devices, as well as for their enhanced opto-electrical properties. Here, by means of first-principles calculations, we study the structural and dynamic behaviour of these materials at different temperatures, which is important for use of these materials in high-temperature conditions. In this work the dynamic and structural properties are studied using the Density Functional Theory technique. The simulations were performed at four different temperatures, ranging from room temperature to ~1500 K. By using first-principles molecular dynamics in the microcanonical ensemble, we are able to determine the vibrational spectra of these sulvanites. With this information we report for the first time the partial vibrational density of states of these structures at different temperatures. With these results we determine the vibrational properties of the basic building blocks of those sulvanites and their dynamic behaviour under temperature effects. We also show that the building blocks that which make up these structures, remain stable as the temperature increases.

Original languageEnglish
Article number177
JournalEuropean Physical Journal B
Volume90
Issue number9
DOIs
Publication statusPublished - 1 Sep 2017

Keywords

  • Solid State and Materials

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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