Capturing excitonic and polaronic effects in lead iodide perovskites from many-body perturbation theory

Lead iodide perovskites have attracted considerable interest as promising energy-materials. However, till date, several key electronic properties such as optical properties, effective mass, exciton binding energy and the radiative exciton...

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Probing ionization potential, electron affinity and self-energy effect on the spectral shape and exciton binding energy of quantum liquid water with self-consistent many-body perturbation theory and the Bethe–Salpeter equation

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/aabefa ◽

2018 ◽

Vol 30 (21) ◽

pp. 215502 ◽

Cited By ~ 3

Author(s):

Vafa Ziaei ◽

Thomas Bredow

Keyword(s):

Perturbation Theory ◽

Binding Energy ◽

Electron Affinity ◽

Spectral Shape ◽

Quantum Liquid ◽

Many Body ◽

Energy Effect ◽

Self Energy ◽

Self Consistent ◽

Many Body Perturbation Theory

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Electronic Properties of Interfaces and Defects from Many-Body Perturbation Theory: Recent Developments and Applications

Advanced Calculations for Defects in Materials ◽

10.1002/9783527638529.ch3 ◽

2011 ◽

pp. 33-60

Author(s):

Matteo Giantomassi ◽

Martin Stankovski ◽

Riad Shaltaf ◽

Myrta Grüning ◽

Fabien Bruneval ◽

...

Keyword(s):

Perturbation Theory ◽

Electronic Properties ◽

Many Body ◽

Recent Developments ◽

Many Body Perturbation Theory

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Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00763 ◽

2019 ◽

Vol 16 (2) ◽

pp. 1188-1199 ◽

Cited By ~ 3

Author(s):

Marco Cazzaniga ◽

Fausto Cargnoni ◽

Marta Penconi ◽

Alberto Bossi ◽

Davide Ceresoli

Keyword(s):

Optical Properties ◽

Perturbation Theory ◽

Ab Initio ◽

Many Body ◽

Electronic And Optical Properties ◽

Many Body Perturbation Theory

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Quasiparticle and Optical Properties of Hydrogen Titanate and Its Defective Systems: An Investigation by Density Functional Theory with Hubbard Correction, Many‐Body Perturbation Theory, and Bethe–Salpeter Equation

physica status solidi (b) ◽

10.1002/pssb.201900054 ◽

2019 ◽

Vol 257 (3) ◽

pp. 1900054 ◽

Cited By ~ 1

Author(s):

Wala Elsayed ◽

Sahar Abdalla ◽

Nicola Seriani

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Perturbation Theory ◽

Density Functional ◽

Many Body ◽

Functional Theory ◽

Many Body Perturbation Theory ◽

Hydrogen Titanate

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Electron–phonon scattering and excitonic effects in T-carbon

RSC Advances ◽

10.1039/d0ra02343d ◽

2020 ◽

Vol 10 (41) ◽

pp. 24515-24520 ◽

Cited By ~ 1

Author(s):

Xiangtian Bu ◽

Shudong Wang

Keyword(s):

Optical Properties ◽

Perturbation Theory ◽

First Principles ◽

Phonon Scattering ◽

First Principles Calculations ◽

Many Body ◽

Many Body Perturbation Theory ◽

Excitonic Effects ◽

Electron Phonon Scattering

Through first-principles calculations combining many-body perturbation theory, we investigate electron–phonon scattering and optical properties including the excitonic effects of T-carbon.

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Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications

physica status solidi (b) ◽

10.1002/pssb.201046094 ◽

2011 ◽

Vol 248 (2) ◽

pp. 275-289 ◽

Cited By ~ 52

Author(s):

M. Giantomassi ◽

M. Stankovski ◽

R. Shaltaf ◽

M. Grüning ◽

F. Bruneval ◽

...

Keyword(s):

Perturbation Theory ◽

Electronic Properties ◽

Many Body ◽

Recent Developments ◽

Many Body Perturbation Theory

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Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08601 ◽

2017 ◽

Vol 121 (44) ◽

pp. 24480-24488 ◽

Cited By ~ 6

Author(s):

Nicolas Dardenne ◽

Roberto Cardia ◽

Jing Li ◽

Giuliano Malloci ◽

Giancarlo Cappellini ◽

...

Keyword(s):

Optical Properties ◽

Perturbation Theory ◽

Many Body ◽

Many Body Perturbation Theory

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Optical and Electronic Properties of Organic NIR-II Fluorophores by Time-Dependent Density Functional Theory and Many-Body Perturbation Theory: GW-BSE Approaches

Nanomaterials ◽

10.3390/nano11092293 ◽

2021 ◽

Vol 11 (9) ◽

pp. 2293

Author(s):

Nguyet N. T. Pham ◽

Seong Hun Han ◽

Jong S. Park ◽

Seung Geol Lee

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Electronic Properties ◽

Density Functional ◽

Time Dependent ◽

Many Body ◽

Functional Theory ◽

Optical And Electronic Properties ◽

Many Body Perturbation Theory ◽

Dependent Density

Organic-molecule fluorophores with emission wavelengths in the second near-infrared window (NIR-II, 1000–1700 nm) have attracted substantial attention in the life sciences and in biomedical applications because of their excellent resolution and sensitivity. However, adequate theoretical levels to provide efficient and accurate estimations of the optical and electronic properties of organic NIR-II fluorophores are lacking. The standard approach for these calculations has been time-dependent density functional theory (TDDFT). However, the size and large excitonic energies of these compounds pose challenges with respect to computational cost and time. In this study, we used the GW approximation combined with the Bethe-Salpeter equation (GW-BSE) implemented in many-body perturbation theory approaches based on density functional theory. This method was used to perform calculations of the excited states of two NIR molecular fluorophores (BTC980 and BTC1070), going beyond TDDFT. In this study, the optical absorption spectra and frontier molecular orbitals of these compounds were compared using TDDFT and GW-BSE calculations. The GW-BSE estimates showed excellent agreement with previously reported experimental results.

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