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Electronic Structure Panorama of Halide Perovskites: Approximated DFT-1/2 Quasiparticle and Relativistic Corrections

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Valadares, Fernando [1] ; Gudhon, Ivan [1] ; Teles, Lara K. [1] ; Marques, Marcelo [1]
Número total de Autores: 4
Afiliação do(s) autor(es):
[1] Inst Tecnol Aeronaut ITA, Grp Mat Semicond & Nanotecnol GMSN, BR-12228900 Sao Jose Dos Campos, SP - Brazil
Número total de Afiliações: 1
Tipo de documento: Artigo Científico
Fonte: Journal of Physical Chemistry C; v. 124, n. 34, p. 18390-18400, AUG 27 2020.
Citações Web of Science: 0

Halide perovskite compounds emerged recently as great candidates for efficient photovoltaics, although huge technical obstacles still have to be overcome. Additionally, their accurate theoretical description is difficult to be reached due to the high level of complexity of this class of materials. In this work, we provide a vast panorama of electronic properties, correlated with its relaxed internal geometry, for a group of 48 ABX(3) cubic halide perovskites (A = CH3NH3, CH(NH2)(2), Cs, Rb; B = Pb, Sn, Ge, Si; X = I, Br, Cl). Including the DFT-1/2 approximated quasiparticle and spin-orbit corrections, our model results in band gaps with an impressive agreement with experiments, comparable with the expensive state-of-the-art GW method. We provide trends in electronic properties depending on different atoms exchanged, concluding that 16 materials present band gaps more suitable for solar cell applications. Besides, the formation of BX3 units is observed in hybrid Sn, Ge, and Si perovskites, resulting from the distortion of the inorganic lattice. We elucidate the significant band gap broadening due to this segregation using orbital overlap considerations, which is consistent with previous experimental findings. Finally, the presented method establishes a reliable low-cost approach, being especially useful for more sophisticated perovskite systems as heterostructures, alloys, and low symmetric compounds. (AU)

Processo FAPESP: 06/05858-0 - Estudo teórico de ligas semicondutoras com aplicações em spintrônica e optoeletrônica
Beneficiário:Lara Kühl Teles
Linha de fomento: Auxílio à Pesquisa - Apoio a Jovens Pesquisadores
Processo FAPESP: 12/50738-3 - Estudo de pontos quânticos através de cálculos de primeiros princípios
Beneficiário:Ronaldo Rodrigues Pelá
Linha de fomento: Auxílio à Pesquisa - Regular