Molecular dynamics study of Si:H/c-Si interface using on-the-fly machine learning potential

Semba Takayuki; Ryoji Asah; Ryosuke Jinnouchi

Presentation information

Oral presentation

16 Amorphous and Microcrystalline Materials » 16.3 Bulk, thin-film and other silicon-based solar cells

[17p-A403-1~17] 16.3 Bulk, thin-film and other silicon-based solar cells

Fri. Mar 17, 2023 1:00 PM - 5:45 PM A403 (Building No. 6)

Yasuaki Ishikawa(Aoyama Gakuin Univ.), Keisuke Ohdaira(JAIST), Chisato Niikura(NIMS)

3:15 PM - 3:30 PM

[17p-A403-9] Molecular dynamics study of Si:H/c-Si interface using on-the-fly machine learning potential

〇(M1)Semba Takayuki¹, Ryoji Asah¹, Ryosuke Jinnouchi² (1.Nagoya Univ., 2.Toyota Central Inst.)

Keywords:Molecular Dynamics, Amorphous silicon

The a-Si:H/c-Si interface models were studied by molecular dynamics (MD) simulations up to 1ns using on-the-fly machine learning potentials to evaluate the local structures. We identified features of coordination number and recrystallization depending on hydrogen concentration and temperature.