Polycrystalline-Si: a perspective from first-principles to multi-scale Modeling

With technological innovation, whether on ultra-high storage capacities or super high-resolution displays, polycrystalline-Si (poly-Si) is still in use as one of the mainstream channel materials. However, it suffers from constraints caused by the defects in poly-Si. Poly-Si is mainly characterized by point and extended defects like voids, grain boundaries (GBs), dislocations, etc. The interfacial states and associated properties of GBs can exert a detrimental influence on electrical conductivity and finally on device performance. Therefore understanding the fundamental properties of GBs, such as grain misorientation, segregation mechanisms, electronic structure, etc. from atomistic simulations could provide insights to examine the factors affecting the electrical activity of GBs. The knowledge of optimal parameters from atomistic simulations and the use of it on TCAD could be an effective way to mitigate the sensing instability and improve the device’s performance.