[17p-B414-1~15] 13.1 Fundamental properties, surface and interface, and simulations of Si related materials

▲ [17p-B414-9] First-Principles Simulation of Electronic Structure of Bulk and Surfaces SnS

〇(D)Rohit Sanjay Dahule¹, Kenta Hongo¹, Ryo Maezono¹ (1.JAIST)

Keywords:First-principles simulation, Electronic structure, Surface defects

Tin mono-sulfide (SnS) is an IV-VI group semiconductor with a narrow band gap and a favorable candidate for photovoltaic applications. An understanding of the thermodynamics and electronic properties of SnS would be helpful in designing high-performance photovoltaic devices. In this context, the influence of native surface defects and their electronic structures of SnS was calculated using the first-principles density functional theory. We performed the geometrical optimization of the surface and found that surface reconstruction occurs. It was found that a smaller band gap occurs from the surface electrical structure of the SnS (111) surface (0.23 eV) compared to its bulk SnS (0.92 eV). Furthermore, the electronic structure of the SnS surface with the presence of various native surface defects was analyzed. The impurity on the surface caused a change in the electronic structure and metallic behavior in some cases. In this talk, we will demonstrate our analysis in more detail.