Thermodynamic Assessment of the Ag-Se System Aided by First-Principles Calculations

Zhi Li, Shun Li Shang, Jianyun Shen, Po Hsien Liao, Zi Kui Liu, Timothy J. Anderson

Research output: Contribution to journalArticle

Abstract

The substitution of Ag for Cu in CuInxGa1−xSe2-based photovoltaic absorber layers can be used to adjust the bandgap energy to better optimize the overall cell efficiency. Based on available thermochemical, equilibrium, and structural data, the Ag-Se system has been assessed and modeled. Given the order-disorder structure transition Ag2Se, the 2- and 3-sublattice models were used to represent the low- and high-temperature phases of the intermetallic compound respectively. Density functional theory based first-principles calculations were used to calculate the Gibbs energy of formation of the end-member compounds. A set of modeling parameters was obtained by the CALculation of PHAse Diagram approach and reasonable agreement was obtained between the experimental thermodynamic properties of the stable phases and the phase relationships in the Ag-Se system.

Original languageEnglish (US)
Pages (from-to)870-881
Number of pages12
JournalJournal of Phase Equilibria and Diffusion
Volume39
Issue number6
DOIs
StatePublished - Dec 1 2018

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Metals and Alloys
  • Materials Chemistry

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