The differences in bonding properties and electrical, thermal conductivity between the preferred crystallographic orientation interface of Cu3Sn/Cu

Abstract

First-principles calculations based on Density-Functional theory and Semi-classical Boltzmann thermal transport theory have been applied to research the interfacial stability, electronic structures, bonding properties, and thermoelectric transport properties of different preferred crystallographic orientation interface of Cu3Sn/Cu. All interface models proved to have stable structures, the interfacial ideal adhesion of works of Cu3Sn (02¯5)/Cu (042) interface, Cu3Sn (100)/Cu (100) interface, and Cu3Sn <010>⊥Cu (100) interface are 1.956 J/m2, 1.182 J/m2, and 2.126 J/m2, respectively. The newly formed chemical bonds at the interface exhibit ionic and covalent properties. Moreover, the electrical conductivity and thermal conductivity of 16.787 × 108 S · m−1 and 1.136 × 104 W · m−1 · K−1 at 300 K for the Cu3Sn <010>⊥Cu (100) interface are superior than the other two Cu3Sn/Cu interfaces.