We have studied structural properties of amorphous hydrogenated silicon usingab initio molecular dynamics simulations. A sample was generated by simulated annealing using periodic boundary conditions with a supercell containing 64 silicon and 8 hydrogen atoms. The radial pair distribution functions for Si-Si, Si-H and H-H have been studied at 300 K and are found to be in good agreement with experimental data. Our results show that hydrogen saturates the dangling bonds and reduces bond strain. We also report existence of Si-H-Si bridge sites which are likely to play an important role in understanding the light induced metastability in this material.
Volume 44, 2021
Continuous Article Publishing mode
Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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