Electronic properties of CsPbI3/TiO2: A First-Principle Study

، صفحه 0-0 (1)
عنوان دوره: اولین دوره بین المللی و بیست و هشتمین دوره ملی (1400)
Due to suitable bandgap and high thermal stability, α-CsPbI3 as a semiconductor in the cubic phase is an ideal candidate for optoelectronic applications including light-emitting diodes, lasers, light-to-electricity convertors, and quantum light emitters. In this work, using the density functional theory and first-principle calculations, we have characterized the structural stability and electronic properties of α-CsPbI3 and TiO2 (rutile) interfaces in (001) direction. We have investigated two different models comprising CsI/TiO2 and PbI2/TiO2 interfaces. The results of the calculations show that the charge accumulation in the interface of PbI2 and TiO2 is larger than the CsI and TiO2 in the (001) direction. This effect leads to the formation of a larger surface dipole on the two sides of the CsI/TiO2 interface. In conclusion, as a result, the binding energy is decreased and so, the CsI/TiO2 interface is less stable than the PbI2/TiO2 interface
کلیدواژه ها