Crystal structure classification of copper-based sulphides as a tool for the design of inorganic functional materials

P. Lemoine (1) , Gabin Guelou (2) , Bernard Raveau (2) , Emmanuel Guilmeau (2)

1 ISCR - Institut des Sciences Chimiques de Rennes
2 CRISMAT - Laboratoire de cristallographie et sciences des matériaux

Research focusing on the interplay between structural features and transport properties in inorganic materials is of paramount importance for the identification, comprehension and optimisation of functional materials. In this respect, Earth-abundant copper sulphides have been receiving considerable attention from scientists as the urgency remains to discover and improve the efficiency of sustainable materials for energy applications. This proposed classification of copper sulphides, associated with block  p  and/or  d  elements, is based on their crystallographic features and the analysis of their transport properties. It provides guidelines to help estimating some properties of new materials (type of main charge carriers, thermal conductivity, transport mechanisms, etc.) by considering only their chemical composition and crystal structure. The classification relies essentially on recent work in the fields of thermoelectricity and photovoltaics and thorough crystal structure investigations.

Mots clés: Copper sulphides; Energy materials; Photovoltaics; Thermoelectrics; Crystal structure

Domaines: Chimie

P. Lemoine, Gabin Guelou, Bernard Raveau, Emmanuel Guilmeau. Crystal structure classification of copper-based sulphides as a tool for the design of inorganic functional materials. Angewandte Chemie International Edition, 2022, 61 (2), pp.e202108686. ⟨10.1002/anie.202108686⟩. ⟨hal-03333864v2⟩