Xie Zhang (UCSB)

When:
October 23, 2020 @ 1:30 pm – 2:30 pm

Unveiling carrier recombination mechanisms in halide perovskites from first-principles calculations

Host: Cyrus Dreyer

Halide perovskites are highly efficient optoelectronic materials; the power conversion efficiency of perovskite solar cells has reached 25.2%, being already comparable with that of single-crystalline silicon cells (26.1%). To understand the fundamental physics behind the superior performance, carrier recombination mechanisms are crucial. In recent years, we have developed a full set of first-principles approaches that allow to quantitatively compute the carrier recombination rates based on density functional theory and to understand the underlying recombination mechanisms. I will present a number of critical insights into the radiative [1-2] and nonradiative [3-7] recombination mechanisms in halide perovskites obtained by applying our methodology to this technologically important system. 

[1] X. Zhang, J.-X. Shen, and C. G. Van de Walle, J. Phys. Chem. Lett. 9, 2903 (2018).

[2] X. Zhang, J.-X. Shen, W. Wang, and C. G. Van de Walle, ACS Energy Lett. 3, 2329 (2018).

[3] J.-X. Shen, X. Zhang, S. Das, E. Kioupakis, and C. G. Van de Walle, Adv. Energy Mater. 8, 1801027 (2018).

[4] X. Zhang, J.-X. Shen, and C. G. Van de Walle, Adv. Energy Mater. 10, 1902830 (2020).

[5] X. Zhang, M. E. Turiansky, J.-X. Shen, and C. G. Van de Walle, Phys. Rev. B 101, 140101 (2020).

[6] X. Zhang, M. E. Turiansky, and C. G. Van de Walle, J. Phys. Chem. C 124, 6022 (2020).

[7] X. Zhang, J.-X. Shen, M. E. Turiansky, and C. G. Van de Walle, J. Mater. Chem. A 8, 12964 (2020).

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