LAUSR

Abstract Structure-property relationships are indisputably important to deeply understand the nature of materials. The main direction pursued to investigate these relations is based on the chemical bonding concept. The integral and local properties of chemical bonding determined from the topological analysis of electron density by combining the quantum theory of atoms in molecules (AIM) and DFT calculations can aid to build a bridge between the atomic structure and the intrinsic properties of materials. In this paper, the electronic and thermal transport properties of thermoelectric materials in the Cu–Sb–Se system have been analysed by coupling energy densities relationships and corresponding electron density Laplacian distribution for specific interactions. The asset of this method is to directly highlight the influence of lone pair electrons and atomic fluctuations on interatomic interactions as well as the coupling effect of weak bonds, which offers a new approach to design and search for materials with low thermal conductivity at low calculation cost.