Dynamical stability and multifunctional properties of Ni 2+ /Pr 3+ co-doped CsPbCl 3 perovskite: insights from first-principles lattice dynamics and carrier transport

Sikander Azam, Asif Zaman, Qaiser Rafiq, Amin Ur Rahman, Saleem Ayaz Khan

原始摘要（英文原文）· Original abstract

First-principles analysis shows that Ni 2+ /Pr 3+ co-doping in CsPbCl 3 suppresses soft phonon modes, enhances elastic stability, tunes band edges via d–f interactions, and improves optical absorption and carrier transport.

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Dynamical stability and multifunctional properties of Ni <sup>2+</sup> /Pr <sup>3+</sup> co-doped CsPbCl <sub>3</sub> perovskite: insights from first-principles lattice dynamics and carrier transport

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