[16p-P13-1~5] 13.3 Insulator technology

[16p-P13-2] Construction of ReaxFF Force Field for Analysis of BN Deposition Mechanism in Thermal ALD Method

〇(M1)Seina Goto^1,2, Takashi Tokumasu² (1.Graduate School of Eng., Tohoku Univ., 2.Inst. of Fluid Science, Tohoku Univ.)

Keywords:

Molecular Dynamics Simulation,Boron Nitride

This study aims to construct a reactive force field for elucidating the film growth mechanism of the BN-ALD process and for calculating the temperature suitable for film formation by simulating the reaction between BCl₃ and NH₃ using the reactive force field molecular dynamics method. In this study, the selection of optimization parameters and the creation of datasets through DFT calculations were conducted to develop a reactive force field corresponding to BN-ALD. As a result, the efficiency of the optimization process was improved, and chemical reactivity was represented.