MoSe₂/C₆₀ heterojunction may be efficient for photovoltaic applications: time-domain ab initio analysis of interfacial charge separation and recombination dynamics

Abstract

Transition metal dichalcogenides-fullerene (TMDs/fullerene) van der Waals (vdW) heterojunctions are promising for photovoltaic applications due to the intriguing optoelectronic properties of their individual components. However, fundamental understanding of the photophysics...

Reducing hot carrier cooling rate in metal halide perovskites through lead vacancies: time-domain ab initio analysis

“…Such an analysis has been widely used to reveal the structure and dynamic behavior of a system, especially hybrid perovskites. [62][63][64] We focus exclusively on the low-frequency modes in the range of 0-400 cm −1 , predominately associated with vibrations of the inorganic components, albeit with a significant contribution from organic cation motion. Our results reveal that while the intensity of vibrational modes associated with the Pb and I components exhibits a slight decrease, those involving MA cations demonstrate a notable increase in the Pb vacancy system compared to the pristine system.…”