Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional

Vona, Cecilia; Nabok, Dmitrii; Draxl, Claudia

doi:10.1002/adts.202100496

Cited by 14 publications

(10 citation statements)

References 93 publications

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“…Using the same procedure, we also perform calculations with the hybrid functional HSE06 as implemented in exciting . As expected, the HSE06 functional has a strong impact on the band gap, increasing it in both phases by ∼0.6 eV closer to experimental values, yet does not strongly alter the change across the phase transition.…”

Section: Resultsmentioning

confidence: 80%

Excitons at the Phase Transition of 2D Hybrid Perovskites

et al. 2022

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2D halide perovskites are among intensely studied materials platforms profiting from solution-based growth and chemical flexibility. They feature exceptionally strong interactions among electronic, optical, as well as vibrational excitations and hold a great potential for future optoelectronic applications. A key feature for these materials is the occurrence of structural phase transitions that can impact their functional properties, including the electronic band gap and optical response dominated by excitons. However, to what extent the phase transitions in 2D perovskites alter the fundamental exciton properties remains barely explored so far. Here, we study the influence of the phase transition on both exciton binding energy and exciton diffusion, demonstrating their robust nature across the phase transition. These findings are unexpected in view of the associated substantial changes of the free carrier masses, strongly contrast broadly considered effective mass and drift-diffusion transport mechanisms, highlighting the unusual nature of excitons in 2D perovskites.

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Section: Resultsmentioning

confidence: 80%

Excitons at the Phase Transition of 2D Hybrid Perovskites

et al. 2022

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“…Using the same procedure, we also perform calculations with the hybrid functional HSE06 [39] as implemented in exciting [40]. As expected, the HSE06 functional has a strong impact on the band-gap, increasing it in both phases by ∼0.6 eV (see Fig.…”

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confidence: 84%

Robust excitons across the phase transition of two-dimensional hybrid perovskites

Ziegler¹,

Lin²,

Meisinger³

et al. 2022

Preprint

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Two-dimensional halide perovskites are among intensely studied materials platforms profiting from solution based growth and chemical flexibility. They feature exceptionally strong interactions among electronic, optical as well as vibrational excitations and hold a great potential for future optoelectronic applications. A key feature for these materials is the occurrence of structural phase transitions that can impact their functional properties, including the electronic band gap and optical response dominated by excitons. However, to what extent the phase-transitions in two-dimensional perovskites alter the fundamental exciton properties remains barely explored so far. Here, we study the influence of the phase transition on both exciton binding energy and exciton diffusion, demonstrating their robust nature across the phase transition. These findings are unexpected in view of the associated substantial changes of the free carrier masses, strongly contrast broadly considered effective mass and drift-diffusion transport mechanisms, highlighting the unusual nature of excitons in two-dimensional perovskites.

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“…In contrast, electronicstructure codes employing LAPWs and Slater orbitals do not benefit from this advantage immediately, and a common workaround involves abandoning erfc and employing the simpler Yukawa kernel implemented in these formalisms [29,30]. Another workaround in LAPW requires a use of a product basis [31,32], and the precision of such an approach requires a verification. Also radial calculations require a somewhat involved approach, as the standard technique involves a bi-variate quadrature [19].…”

Section: Introductionmentioning

confidence: 99%

Radial Kohn–Sham problem via integral-equation approach

Užulis

Guļāns²

2022

J. Phys. Commun.

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We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schrödinger equation as an integral equation relying heavily on convolutions. The solver supports diﬀerent types of exchange-correlation functionals including screened and long-range corrected hybrids. We implement a new method for treating range separation based on the complementary error function kernel. The present tool is applied in non-relativistic total energy calculations of atoms. A comparison with ultra-precise reference data[Cinal, JOMC 58, 1571 (2020)] shows a 14-digit agreement for Hartree-Fock results. We provide further benchmark data obtained with 5 diﬀerent exchange-correlation functionals.

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Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional

Cited by 14 publications

References 93 publications

Excitons at the Phase Transition of 2D Hybrid Perovskites

Excitons at the Phase Transition of 2D Hybrid Perovskites

Robust excitons across the phase transition of two-dimensional hybrid perovskites

Radial Kohn–Sham problem via integral-equation approach

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