No abstract

In the search for better thermoelectric materials, metal phosphides have not been considered to be viable candidates so far, due to their large lattice thermal conductivity. Here we study thermoelectric...

All-inorganic metal-halide perovskites are demonstrating good prospects toward long-term stability and high efficiency in the field of perovskite photovoltaics. Stemming from CsPbI3, compositional engineering via cation and anion doping has been widely adopted to improve device performance, especially the perovskite phase stability. In contrast to anion doping with smaller halogens, experimentally observed cation-doping effects on the perovskite stability cannot be simply explained or predicted by the geometrical tolerance factor. Herein, we quantitatively estimate the cation-doping influence on the cubic phase stability, representatively, of CsPbI3 using an ab initio thermodynamic formalism adapted for considering solution-processed synthetic conditions such as the temperature and doping concentration. Experimentally endeavored or theoretically plausible 25 metal elements are chosen to be considered for replacing Cs and/or Pb in CsPbI3. Our calculations show that a traditional qualitative assessment of the metal doping influence in connection with the geometrical tolerance factor is not sufficient to provide a fundamental understanding of the real mechanism, emphasizing the cautiousness about the electropositivity of doping cations as well as their substitution probability.

No abstract