Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW
Abstract
Halide perovskites constitute a chemically diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general computational approach to predicting their band gaps. However, such an approach is still lacking. Here, we use density functional theory (DFT) and ab initio many-body perturbation theory within the approximation to compute the quasiparticle or fundamental band gap of a set of ten representative halide perovskites: ( ), , ( , and . Comparing with recent measurements, we find that a standard generalized gradient exchange-correlation functional can significantly underestimate the experimental band gaps of these perovskites, particularly in cases with strong spin-orbit coupling (SOC) and highly dispersive band edges, to a degree that varies with composition. We show that these nonsystematic errors are inherited by one-shot and eigenvalue self-consistent calculations, demonstrating that semilocal DFT starting points are insufficient for , ( , and . On the other hand, we find that DFT with hybrid functionals leads to an improved starting point and results in better agreement with experiment for these perovskites. Our results suggest that with hybrid functional-based starting points are promising for predicting band gaps of systems with large SOC and dispersive bands in this technologically important class of semiconducting crystals.</
- Authors:
-
[1];
- Univ. of Bayreuth (Germany)
- Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry
- Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Kavli Energy NanoScience Institute, Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); German Research Foundation (DFG)
- OSTI Identifier:
- 1676369
- Grant/Contract Number:
- AC02-05CH11231; DMR-1708892; SFB840
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 10; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Band gap; electronic structure; energy materials; perovskite; density functional theory; GW method
Citation Formats
Leppert, Linn, Rangel, Tonatiuh, and Neaton, Jeffrey B. Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW. United States: N. p., 2019.
Web. doi:10.1103/physrevmaterials.3.103803.
Leppert, Linn, Rangel, Tonatiuh, & Neaton, Jeffrey B. Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW. United States. https://doi.org/10.1103/physrevmaterials.3.103803
Leppert, Linn, Rangel, Tonatiuh, and Neaton, Jeffrey B. Thu .
"Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW". United States. https://doi.org/10.1103/physrevmaterials.3.103803. https://www.osti.gov/servlets/purl/1676369.
@article{osti_1676369,
title = {Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW},
author = {Leppert, Linn and Rangel, Tonatiuh and Neaton, Jeffrey B.},
abstractNote = {Halide perovskites constitute a chemically diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general computational approach to predicting their band gaps. However, such an approach is still lacking. Here, we use density functional theory (DFT) and ab initio many-body perturbation theory within the GW approximation to compute the quasiparticle or fundamental band gap of a set of ten representative halide perovskites: CH3NH3PbI3 (MAPbI3), MAPbBr3, CsSnBr3, (MA)2BiTlBr6, Cs2TlAgBr6, Cs2TlAgCl6, Cs2BiAgBr6, Cs2InAgCl6, Cs2SnBr6, and Cs2Au2I6. Comparing with recent measurements, we find that a standard generalized gradient exchange-correlation functional can significantly underestimate the experimental band gaps of these perovskites, particularly in cases with strong spin-orbit coupling (SOC) and highly dispersive band edges, to a degree that varies with composition. We show that these nonsystematic errors are inherited by one-shot G0W0 and eigenvalue self-consistent GW0 calculations, demonstrating that semilocal DFT starting points are insufficient for MAPbI3, MAPbBr3, CsSnBr3, (MA)2BiTlBr6, Cs2TlAgBr6, and Cs2TlAgCl6. On the other hand, we find that DFT with hybrid functionals leads to an improved starting point and GW0 results in better agreement with experiment for these perovskites. Our results suggest that GW0 with hybrid functional-based starting points are promising for predicting band gaps of systems with large SOC and dispersive bands in this technologically important class of semiconducting crystals.</},
doi = {10.1103/physrevmaterials.3.103803},
journal = {Physical Review Materials},
number = 10,
volume = 3,
place = {United States},
year = {Thu Oct 17 00:00:00 EDT 2019},
month = {Thu Oct 17 00:00:00 EDT 2019}
}
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FIG. 1: a) Unit cell of MAPbBr3 with Pm$\bar{3}$m symmetry. b) Primitive unit cell of (MA)2BiTlBr6 with Bi in orange, Tl in gray, Br in brown, C in black, N in blue and H in white. c) Experimental, and d) geometry-optimized structure of MAPbBr3 demonstrating relatively large deviations from themore »
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Works referencing / citing this record:
Excitons and narrow bands determine the optical properties of cesium bismuth halides
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