Abstract
Molecular dynamics simulations of the seeded solidification of silicon along <100>, <110>, <111> and <112> directions have been carried out. The Tersoff potential is adopted for computing atomic interaction. The control of uniaxial strains in the seed crystals is enabled in the simulations. The results show that the dislocation forms stochastically at the crystal/melt interface, with the highest probability of the formation in <111> growth, which agrees with the prediction from a previously proposed twinning-associated dislocation formation mechanism. Applications of the strains within a certain range are found to inhibit the {111}-twinning-associated dislocation formation, while beyond this range they are found to induce dislocation formation by different mechanisms.
Highlights
It is well established in the photovoltaic industry (PV) industry that dislocations are the most detrimental structural defects for the photovoltaic performance of crystal silicon [1,2]
The present study aims to investigate the effect of one basic growth condition, the crystallographic direction of the growth, through molecular dynamics (MD) simulations
The reason for choosing an unrealistically large undercooling is to allow a sufficiently fast crystal growth so that the simulation runs can be completed in feasible lengths of time
Summary
It is well established in the photovoltaic industry (PV) industry that dislocations are the most detrimental structural defects for the photovoltaic performance of crystal silicon [1,2]. We carried out an MD study of dislocation formation in the directional growth of silicon from melt [6], in which we found that, firstly, the tendency of dislocation formation differs greatly in different growth directions, and secondly, the nucleation of dislocations is strongly associated with twinning on the {111} planes, which become part of the crystal/melt interfaces as a result of {111}. We carried out an MD study of dislocation formation in the directional growth of silicon from melt [6], in which we found that, firstly, the tendency of dislocation formation differs greatly in different growth directions, and secondly, the nucleation of dislocations is strongly associated with twinning on the {111} planes, which become part of the crystal/melt interfaces as a Crystals 2018, 8, 346 result of {111} faceting. The present study aims to further systematically investigate the growth direction dependence of dislocation formation in terms of its probability during growth, with the effect of strains included. growth is lacking, which is covered in the present study in a more comprehensive context
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