Searching Stable CuxS Structures for Photovoltaic Application (Presentation): NREL (National Renewable Energy Laboratory)

Yufeng Zhao, Qi Xu, Suhuai Wei, Yanfa Yan, Rommel Noufi, Bing Huang

Research output: NRELPresentation

Abstract

The crystal and electronic band structures of CuxS (1.25 < x </= 2) are systematically studied using the density-functional theory method. For Cu2S, all the three chalcocite phases, i.e., the low-chalcocite, the high-chalcocite, and the cubic-chalcocite phases have direct band gaps around 1.3-1.5 eV, with the low-chalcocite being the most stable one. However, Cu vacancies can form spontaneously in these compounds, causing instability of Cu2S. We find that under Cu-rich condition, the anilite Cu1.75S is the most stable structure. It has a predicted band gap of 1.4 eV and is a promising solar cell absorber.
Original languageAmerican English
Number of pages10
StatePublished - 2014

Publication series

NamePresented at the Photovoltaic Module Reliability Workshop (PVMRW), 25-26 February 2014, Golden, Colorado

NREL Publication Number

  • NREL/PR-5900-61495

Keywords

  • crystal and electronic band
  • CU1.75S
  • Cu2S
  • CuxS
  • density functional theory (df)
  • photovoltaic
  • PV
  • structures

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