[Tu-P] Material growth, structural properties, and characterization (bulk, nanowires, dots)

[Tu-P-13] First-principles Study on Mechanical Stability and Electronic Properties of Σ5 Silicon Grain Boundaries

〇Sarah Auliyaurrohman Setiawati Sukoco¹, Wardah Amalia², Naoya Yamaguchi³, Hana Pratiwi Kadarisman³, Fumiyuki Ishii³ (1. Kanazawa Univ. (Japan), 2. Sriwijaya Univ. (Indonesia), 3. NanoMaRi Res. Inst. Kanazawa Univ. (Japan))

Grain boundaries are determining the mechanical stability and electronic properties of materials. Two silicon grain boundary configurations: Σ5(001)[210] and Σ5(001)[310] are investigated using DFT calculations implemented in the OpenMX code. The grain boundary energy, work of separation, and electronic properties are analyzed in this work.