Predictive Determination of Band Gaps of Inorganic Halide Perovskites

The Journal of Physical Chemistry Letters
Julia WiktorAlfredo Pasquarello

Abstract

We carry out first-principles calculations of band gaps of cubic inorganic perovskites belonging to the class CsBX3, with B = Pb, Sn and X = Cl, Br, I. We use the quasi-particle self-consistent GW method with efficient vertex corrections to calculate the electronic structure of the studied materials. We demonstrate the importance of including the higher-lying core and semicore shells among the valence states. For a meaningful comparison with experimental values, we account for thermal vibrations and disorder through ab initio molecular dynamics. Additionally, we calculate the spin-orbit coupling at levels of theory of increasing accuracy and show that semilocal density functionals significantly underestimate these corrections. We show that all of these effects need to be properly included in order to obtain reliable predictions for the band gaps of halide perovskites.

References

Sep 28, 2004·Physical Review Letters·Sergey V FaleevTakao Kotani
Jun 21, 2005·Inorganic Chemistry·Jeremy L KnutsonDavid B Mitzi
Jun 29, 2006·Physical Review Letters·M van SchilfgaardeS Faleev
Apr 16, 2009·Journal of the American Chemical Society·Akihiro KojimaTsutomu Miyasaka
Jan 5, 2011·The Journal of Chemical Physics·Oleg A Vydrov, Troy Van Voorhis
Oct 19, 2013·Science·Gary Hodes
Dec 17, 2014·Nature Communications·Marina R FilipFeliciano Giustino
Jun 21, 2016·Journal of the American Chemical Society·Jacob B HoffmanPrashant V Kamat
Jun 23, 2016·Journal of Chemical Theory and Computation·Peter ScherpelzGiulia Galli
Jun 29, 2016·Scientific Reports·Menno BokdamGeorg Kresse
Dec 16, 2016·The Journal of Physical Chemistry Letters·Wissam A SaidiBartomeu Monserrat
Sep 15, 2017·The Journal of Physical Chemistry Letters·Ruo Xi YangAron Walsh

❮ Previous
Next ❯

Citations

Aug 15, 2018·Chemical Communications : Chem Comm·Yihui LiYixin Zhao
Oct 4, 2018·Physical Chemistry Chemical Physics : PCCP·Marko Mladenović, Nenad Vukmirović
May 12, 2021·The Journal of Physical Chemistry Letters·Sergei ManzhosManabu Ihara
Jun 2, 2021·The Journal of Physical Chemistry Letters·Hassan OuhbiJulia Wiktor
May 31, 2018·The Journal of Physical Chemistry Letters·Francesco AmbrosioAlfredo Pasquarello
Oct 29, 2019·The Journal of Physical Chemistry Letters·Francesco Ambrosio, Julia Wiktor
Sep 8, 2018·The Journal of Physical Chemistry Letters·Julia WiktorAlfredo Pasquarello
Aug 24, 2021·Physical Review Letters·Marina R FilipJeffrey B Neaton

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

© 2022 Meta ULC. All rights reserved