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Title: Mixed-Valent NaCu 4 Se 3: A Two-Dimensional Metal

The new ternary copper selenide NaCu4Se3 crystallizes in the RbCd4As3 structure type with the trigonal space group R3m and lattice constants a = 4.0316(4) angstrom and c = 31.438(8) angstrom. Its structure is built from two-dimensional slabs of 2 [Cu4Se3] separated by Na+ cations. The compound is formally mixed-valent with Se2-/Se- atoms and exhibits metallic properties. It is a hole conductor with an electrical conductivity of similar to 300 S cm-1 at room temperature and a thermopower of similar to 10 mu V K-1. Hall effect measurements indicate holes as the dominant carrier with a concentration of similar to 6.12(1) X 1021 cm-3 at 300 K. Density functional theory electronic structure calculations indicate p -type metallic behavior for the 2 [Cu4Se3] framework, which is in a good agreement with the experimental metallic conductivity and Pauli paramagnetism.
Authors:
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Publication Date:
OSTI Identifier:
1306556
DOE Contract Number:
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Inorganic Chemistry; Journal Volume: 55; Journal Issue: 10
Publisher:
American Chemical Society (ACS)
Research Org:
Argonne National Laboratory (ANL)
Sponsoring Org:
USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY