[20p-H112-1~12] 15.5 Group IV crystals and alloys

△ [20p-H112-4] Molecular Dynamics Study on Phonon Simulation in SiGe with Using Molecular Orbital Method

〇Motohiro Tomita^1,2,3, Atsushi Ogura², Takanobu Watanabe¹ (1.Waseda Univ., 2.Meiji Univ., 3.JSPS Res. Fellow PD)

Keywords:semiconductor,molecular dynamics method,SiGe

In this work, we simulated the lattice constant and the phonon properties in the SiGe alloy by molecular dynamics (MD) and molecular orbital (MO) method as a first step to establish the technique of strain evaluation in group IV-IV compounds semiconductor. We compared with the measured and calculated values of relative phonon frequency and lattice constant depending on Ge concentration in SiGe alloy, and phonon deformation potentials in Pure-Si and Pure-Ge. As a result, we think that the phonon properties in SiGe alloy are largely predictable by MD calculation with three-body potential.