Quest and designing of organic molecular frameworks for efficient hole transport materials
Azaborine derivatives were investigated as hole-transporting materials (HTMs) by employing density functional theory (DFT) calculations. Marcus theory and Einstein relationship have also been used to investigate different properties of HTMs. We have also performed time-dependant density functional t...
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Elsevier
2025-04-01
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| Series: | Chemistry of Inorganic Materials |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949746925000023 |
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| author | Priya Singh Aditya Kumar Ajeet Singh |
| author_facet | Priya Singh Aditya Kumar Ajeet Singh |
| author_sort | Priya Singh |
| collection | DOAJ |
| description | Azaborine derivatives were investigated as hole-transporting materials (HTMs) by employing density functional theory (DFT) calculations. Marcus theory and Einstein relationship have also been used to investigate different properties of HTMs. We have also performed time-dependant density functional theory (TD-DFT) calculations to investigate the optical, electronic and charge transport properties of designed molecules. Calculated results infer that the designed molecules display characteristic traits of a HTM. The calculated highest occupied molecular orbital (HOMO) level and hole reorganization energies are lower than that of electronic ones. Further, molecular electrostatic potential analysis and density of states are used to identify the various charge locations in molecules. To check the viability of our designed HTMs, we have taken 9:PC61BM complex for better understanding the charge transfer between the hole transport materials with well-known electron acceptor material. |
| format | Article |
| id | doaj-art-a3fea2bdafbf4ad18b33a3cd5d5952e5 |
| institution | Kabale University |
| issn | 2949-7469 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemistry of Inorganic Materials |
| spelling | doaj-art-a3fea2bdafbf4ad18b33a3cd5d5952e52025-02-09T05:01:50ZengElsevierChemistry of Inorganic Materials2949-74692025-04-015100088Quest and designing of organic molecular frameworks for efficient hole transport materialsPriya Singh0Aditya Kumar1Ajeet Singh2Department of Chemistry, Prof. Rajendra Singh (Rajju Bhaiya) Institute of Physical Sciences for Study and Research, V.B.S. Purvanchal University, Jaunpur, 222003, IndiaDepartment of Physics, K B P G College Mahatma Gandhi Kashi Vidyapith, Varanasi, IndiaDepartment of Chemistry, Prof. Rajendra Singh (Rajju Bhaiya) Institute of Physical Sciences for Study and Research, V.B.S. Purvanchal University, Jaunpur, 222003, India; Corresponding author.Azaborine derivatives were investigated as hole-transporting materials (HTMs) by employing density functional theory (DFT) calculations. Marcus theory and Einstein relationship have also been used to investigate different properties of HTMs. We have also performed time-dependant density functional theory (TD-DFT) calculations to investigate the optical, electronic and charge transport properties of designed molecules. Calculated results infer that the designed molecules display characteristic traits of a HTM. The calculated highest occupied molecular orbital (HOMO) level and hole reorganization energies are lower than that of electronic ones. Further, molecular electrostatic potential analysis and density of states are used to identify the various charge locations in molecules. To check the viability of our designed HTMs, we have taken 9:PC61BM complex for better understanding the charge transfer between the hole transport materials with well-known electron acceptor material.http://www.sciencedirect.com/science/article/pii/S2949746925000023Perovskite solar cellsHole transport materialsHole mobilityReorganization energyDensity functional theory |
| spellingShingle | Priya Singh Aditya Kumar Ajeet Singh Quest and designing of organic molecular frameworks for efficient hole transport materials Chemistry of Inorganic Materials Perovskite solar cells Hole transport materials Hole mobility Reorganization energy Density functional theory |
| title | Quest and designing of organic molecular frameworks for efficient hole transport materials |
| title_full | Quest and designing of organic molecular frameworks for efficient hole transport materials |
| title_fullStr | Quest and designing of organic molecular frameworks for efficient hole transport materials |
| title_full_unstemmed | Quest and designing of organic molecular frameworks for efficient hole transport materials |
| title_short | Quest and designing of organic molecular frameworks for efficient hole transport materials |
| title_sort | quest and designing of organic molecular frameworks for efficient hole transport materials |
| topic | Perovskite solar cells Hole transport materials Hole mobility Reorganization energy Density functional theory |
| url | http://www.sciencedirect.com/science/article/pii/S2949746925000023 |
| work_keys_str_mv | AT priyasingh questanddesigningoforganicmolecularframeworksforefficientholetransportmaterials AT adityakumar questanddesigningoforganicmolecularframeworksforefficientholetransportmaterials AT ajeetsingh questanddesigningoforganicmolecularframeworksforefficientholetransportmaterials |