Polycrystalline silicon, a molecular dynamics study: I. Deposition and growth modes

Abstract Polycrystalline silicon (poly-Si) significantly expands the properties of the ICT miracle material, silicon (Si). Depending on the grain size and shape and grain boundary structure, the properties of poly-Si exceed what single-crystal (c-Si) and amorphous (a-Si) silicon can offer, especially for radio frequency (RF) applications in microelectronics. Due to its wide range of applications and, on the one hand, its theoretically and technologically challenging microstructure, poly-Si research is the most timely (Ding et al 2020 Mater. Charact. 161 110174; Zhao and Li 2019 Acta Mater. 168 52–62). In this report, we describe how we simulate and analyse the phenomena and mechanisms that control the effect of poly-Si deposition parameters on the structure of the deposited poly-Si films using classical molecular dynamics simulations. The grain shape and size, degree of crystallinity, grain boundary structure and the stress of poly-Si films are determined depending on the growth temperature, temperature distribution in the growing film, deposition flux, flux variation and the energy transferred to the film surface due to the deposition flux. The main results include: (i) the dependence of the crystallinity profile of the deposited poly-Si films on the stress, temperature and the different parameters of the deposition flux, (ii) growth modes at the early stages of the deposition, (iii) interaction and stability of seed crystallites at the early stage of the deposition of poly-Si films and the transition from the isolated crystallite growth to the poly-Si growth, (iv) interplay of the temperature, crystallinity, crystal shape and heath conductivity of different Si phases, (v) four different stages of crystallite growth are described: nucleation, growth, disappearance and retardation.