Method for estimating elastic modulus of doped semiconductors by using ab initio calculations—Doping effect on Young’s modulus of silicon crystal

Abstract

A novel method for estimating the elastic modulus of doped semiconductors using ab initio calculation is demonstrated for a Si crystal. The elastic modulus of various materials basically depends on lattice constants on which dependence is shown by ab initio calculation and actually depends on the temperature, species, and concentration of doped atoms. This paper focuses on the dependences of species and concentrations of doped atoms at room temperature and shows the simplest procedure within Vegard’s law for estimating the elastic modulus of doped semiconductors.