Chemistry of Materials, volume 33, issue 18, pages 7518-7526
Relationships between Distortions of Inorganic Framework and Band Gap of Layered Hybrid Halide Perovskites
Marchenko Ekaterina I
1, 2
,
Korolev Vadim
3
,
Fateev Sergey
1
,
Mitrofanov Artem
3, 4
,
Eremin Nikolay N.
2
,
Goodilin Eugene
1, 3
,
Tarasov Alexey
1, 3
3
4
Science Data Software, LLC, 14909 Forest Landing Cir, 20850 Rockville, Maryland, United States
|
Publication type: Journal Article
Publication date: 2021-09-13
Journal:
Chemistry of Materials
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 8.6
ISSN: 08974756, 15205002
Materials Chemistry
General Chemistry
General Chemical Engineering
Abstract
The unprecedented structural flexibility and diversity of inorganic frameworks of layered hybrid halide perovskites (LHHPs) rise up a wide range of useful optoelectronic properties thus predetermining the extraordinary high interest to this family of materials. Nevertheless, the influence of different types of distortions of their inorganic framework on key physical properties such as band gap has not yet been quantitatively identified. We provided a systematic study of the relationships between LHHPs' band gaps and six main structural descriptors of inorganic framework, including interlayer distances (dint), in-plane and out-of-plane distortion angles in layers of octahedra ({\theta}in,{\theta}out), layer shift factor (LSF), axial and equatorial Pb-I bond distances (dax,deq). Using the set on the selected structural distortions we realized the inverse materials design based on multi-step DFT and machine learning approach to search LHHPs with target values of the band gap. The analysis of calculated descriptors band gap dependences for the wide range of generated model structures of (100) single-layered LHHPs results in the following descending order of their importance:dint > {\theta}in > dax > LSFmin > {\theta}out > deq > LSFmax, and also implies a strong interaction value for some pairs of structural descriptors. Moreover,we found that the structures with completely different distortions of inorganic framework can have similar band gap, as illustrated by a number of both experimental and model structures.
Citations by journals
|
1
2
3
4
|
|
|
Chemistry of Materials
|
Chemistry of Materials
4 publications, 18.18%
|
|
Journal of Materials Chemistry C
|
Journal of Materials Chemistry C
3 publications, 13.64%
|
|
ACS applied materials & interfaces
|
ACS applied materials & interfaces
2 publications, 9.09%
|
|
Mendeleev Communications
|
Mendeleev Communications
1 publication, 4.55%
|
|
Nanomaterials
|
Nanomaterials
1 publication, 4.55%
|
|
Crystals
|
Crystals
1 publication, 4.55%
|
|
Russian Chemical Bulletin
|
Russian Chemical Bulletin
1 publication, 4.55%
|
|
Inorganic Chemistry
|
Inorganic Chemistry
1 publication, 4.55%
|
|
ACS Nano
|
ACS Nano
1 publication, 4.55%
|
|
Russian Journal of Inorganic Chemistry
|
Russian Journal of Inorganic Chemistry
1 publication, 4.55%
|
|
Angewandte Chemie
|
Angewandte Chemie
1 publication, 4.55%
|
|
Angewandte Chemie - International Edition
|
Angewandte Chemie - International Edition
1 publication, 4.55%
|
|
Patterns
|
Patterns
1 publication, 4.55%
|
|
Journal of Physical Chemistry Letters
|
Journal of Physical Chemistry Letters
1 publication, 4.55%
|
|
Chemistry - A European Journal
|
Chemistry - A European Journal
1 publication, 4.55%
|
|
Solar Energy Materials and Solar Cells
|
Solar Energy Materials and Solar Cells
1 publication, 4.55%
|
|
1
2
3
4
|
Citations by publishers
|
1
2
3
4
5
6
7
8
9
|
|
|
American Chemical Society (ACS)
|
American Chemical Society (ACS)
9 publications, 40.91%
|
|
Elsevier
|
Elsevier
3 publications, 13.64%
|
|
Royal Society of Chemistry (RSC)
|
Royal Society of Chemistry (RSC)
3 publications, 13.64%
|
|
Wiley
|
Wiley
3 publications, 13.64%
|
|
Multidisciplinary Digital Publishing Institute (MDPI)
|
Multidisciplinary Digital Publishing Institute (MDPI)
2 publications, 9.09%
|
|
Springer Nature
|
Springer Nature
1 publication, 4.55%
|
|
Pleiades Publishing
|
Pleiades Publishing
1 publication, 4.55%
|
|
1
2
3
4
5
6
7
8
9
|
- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2021,2022,2023],"ids":[0,0,0],"codes":[0,0,0],"imageUrls":["","",""],"datasets":[{"label":"Citations number","data":[1,10,11],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6"],"percentage":["4.55","45.45","50"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["Chemistry of Materials","Journal of Materials Chemistry C","ACS applied materials & interfaces","Mendeleev Communications","Nanomaterials","Crystals","Russian Chemical Bulletin","Inorganic Chemistry","ACS Nano","Russian Journal of Inorganic Chemistry","Angewandte Chemie","Angewandte Chemie - International Edition","Patterns","Journal of Physical Chemistry Letters","Chemistry - A European Journal","Solar Energy Materials and Solar Cells"],"ids":[6428,3848,1458,5294,10051,15823,10918,24714,8724,426,25450,19215,27863,21963,24708,5546],"codes":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp"],"datasets":[{"label":"","data":[4,3,2,1,1,1,1,1,1,1,1,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[18.18,13.64,9.09,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["American Chemical Society (ACS)","Elsevier","Royal Society of Chemistry (RSC)","Wiley","Multidisciplinary Digital Publishing Institute (MDPI)","Springer Nature","Pleiades Publishing"],"ids":[40,17,123,11,202,8,101],"codes":[0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp"],"datasets":[{"label":"","data":[9,3,3,3,2,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[40.91,13.64,13.64,13.64,9.09,4.55,4.55],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}
Metrics
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
Marchenko E. I. et al. Relationships between Distortions of Inorganic Framework and Band Gap of Layered Hybrid Halide Perovskites // Chemistry of Materials. 2021. Vol. 33. No. 18. pp. 7518-7526.
GOST all authors (up to 50)
Copy
Marchenko E. I., Korolev V., Fateev S., Mitrofanov A., Eremin N. N., Goodilin E., Tarasov A. Relationships between Distortions of Inorganic Framework and Band Gap of Layered Hybrid Halide Perovskites // Chemistry of Materials. 2021. Vol. 33. No. 18. pp. 7518-7526.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/acs.chemmater.1c02467
UR - https://doi.org/10.1021%2Facs.chemmater.1c02467
TI - Relationships between Distortions of Inorganic Framework and Band Gap of Layered Hybrid Halide Perovskites
T2 - Chemistry of Materials
AU - Marchenko, Ekaterina I
AU - Eremin, Nikolay N.
AU - Korolev, Vadim
AU - Mitrofanov, Artem
AU - Tarasov, Alexey
AU - Fateev, Sergey
AU - Goodilin, Eugene
PY - 2021
DA - 2021/09/13 00:00:00
PB - American Chemical Society (ACS)
SP - 7518-7526
IS - 18
VL - 33
SN - 0897-4756
SN - 1520-5002
ER -
Cite this
BibTex
Copy
@article{2021_Marchenko,
author = {Ekaterina I Marchenko and Nikolay N. Eremin and Vadim Korolev and Artem Mitrofanov and Alexey Tarasov and Sergey Fateev and Eugene Goodilin},
title = {Relationships between Distortions of Inorganic Framework and Band Gap of Layered Hybrid Halide Perovskites},
journal = {Chemistry of Materials},
year = {2021},
volume = {33},
publisher = {American Chemical Society (ACS)},
month = {sep},
url = {https://doi.org/10.1021%2Facs.chemmater.1c02467},
number = {18},
pages = {7518--7526},
doi = {10.1021/acs.chemmater.1c02467}
}
Cite this
MLA
Copy
Marchenko, Ekaterina I., et al. “Relationships between Distortions of Inorganic Framework and Band Gap of Layered Hybrid Halide Perovskites.” Chemistry of Materials, vol. 33, no. 18, Sep. 2021, pp. 7518-7526. https://doi.org/10.1021%2Facs.chemmater.1c02467.