[14p-A21-1~13] Recent Progress of Nitride Semiconductor -Toward Defectless Crystal and Devices-

[14p-A21-5] Computer Modeling and Simulation of GaN Vapor Phase Epitaxy: An Ab Initio-Based Approach

〇Yoshihiro Kangawa^1,2, Kenji Shiraishi², Koichi Kakimoto¹ (1.RIAM, Kyushu Univ., 2.IMaSS, Nagoya Univ.)

Keywords:Nitride semiconductor, Ab initio calculation, MOVPE

Ab initio calculation is a powerful tool for modelling and analysis of atomistic-scale phenomena. The conventional ab initio calculation has used to investigate the stable surface reconstruction at absolute zero. In 2001, we proposed an ab initio-based approach that incorporates the gas-phase free energy. The theoretical approach is useful for analyzing the influence of growth temperature and partial pressures on the stability of surface reconstructions. Recently, we developed a new theoretical approach which is based on ab initio calculation and thermodynamic analysis. The new theoretical approach is applicable to the analysis of correlation between surface reconstruction and driving force for deposition. In the present talk, I introduce the computational method of the new theoretical approach, and discuss the influence of surface reconstruction on the driving force for deposition of nitride semiconductors.