|
|
|
|
| LEADER |
01000caa a22002652c 4500 |
| 001 |
NLM336789513 |
| 003 |
DE-627 |
| 005 |
20250303003826.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231225s2022 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.26815
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n1122.xml
|
| 035 |
|
|
|a (DE-627)NLM336789513
|
| 035 |
|
|
|a (NLM)35146764
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Boziki, Ariadni
|e verfasserin
|4 aut
|
| 245 |
1 |
2 |
|a A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3
|
| 264 |
|
1 |
|c 2022
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Revised 31.07.2022
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
|
| 520 |
|
|
|a Transient absorption spectra (TAS) of lead halide perovskites can provide important insights into the nature of the photoexcited state dynamics of this prototypical class of materials. Here, we perform ground and excited state molecular dynamics (MD) simulations within a restricted open shell Kohn-Sham (ROKS) approach in order to interpret the characteristic features of the TAS of CsPbBr3 . Our results reveal that properties such as the finite temperature band gap, the Stokes shift, and therefore, also the TAS are strongly size-dependent. Our TAS simulations show an early positive red-shifted feature on the fs scale that can be explained by geometric relaxation in the excited state. As excited-state processes can crucially affect the electronic properties of this class of photoactive materials, our observations are an important ingredient for further optimization of lead halide based optoelectronic devices
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a CsPbBr3
|
| 650 |
|
4 |
|a ROKS
|
| 650 |
|
4 |
|a Stokes shifts
|
| 650 |
|
4 |
|a absorption spectra
|
| 650 |
|
4 |
|a excited state dynamics
|
| 650 |
|
4 |
|a molecular dynamics
|
| 650 |
|
4 |
|a transient absorption spectra
|
| 700 |
1 |
|
|a Baudin, Pablo
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Liberatore, Elisa
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Ashari Astani, Negar
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Rothlisberger, Ursula
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 43(2022), 8 vom: 30. März, Seite 577-582
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
|
| 773 |
1 |
8 |
|g volume:43
|g year:2022
|g number:8
|g day:30
|g month:03
|g pages:577-582
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.26815
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 43
|j 2022
|e 8
|b 30
|c 03
|h 577-582
|