Computational Studies of the Optoelectronic and Charge Transport Properties of Porphyrin and Corrole-Based Molecules

被引：1

作者：

Dhiman, Angat ^{[1
]}

Ramachandran, C. N. ^{[1
]}

机构：

[1] Indian Inst Technol Roorkee, Dept Chem, Roorkee, Uttarakhand, India

来源：

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 2025年 / 38卷 / 02期

关键词：

charge transport properties; corrole; density functional methods; optoelectronic properties; organic electronics; porphyrin; DENSITY FUNCTIONALS; SUBSTITUENTS; CHEMISTRY; STATES;

D O I：

10.1002/poc.4673

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The structural, optoelectronic and charge transport properties of porphyrin and its analogues are investigated using the density functional theoretical methods. Most of the above molecules absorb in visible region with high light harvesting efficiency. The small energy gap between the frontier molecular orbitals (FMOs) suggests that porphyrin and its derivatives can be used in organic semiconductors. Electronic properties such as ionization potential, electron affinity, reorganization energy and the charge transfer integral are calculated to obtain their charge transport properties. It is revealed that porphyrin, porphyrazine and phthalocyanine act as hole transporters, whereas corrole and corrolazine act as electron transporters.

引用

页数：8

共 50 条

[41] Comparing the impact of trifluoromethyl versus methoxy group on optoelectronic properties of novel 9,9′-spirobifluorene-based hole transporting materials: Synthesis and computational studies [J].

Alam, Shabaz ;

Etabti, Hanane ;

Chang, Bong-Jun ;

Shahzad, Nabeel ;

Lee, Jaewon .

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2025, 198

[42] Tuning the optoelectronic and charge transport properties of 2,5-di(pyrimidin-5-yl)thieno[3,2-b]thiophene by oligocene end cores substitution [J].

Irfan, Ahmad ;

Chaudhary, Aijaz Rasool ;

Muhammad, Shabbir ;

Al-Sehemi, Abdullah G. ;

Bo, Hu ;

Mumtaz, Muhammad Waseem ;

Qayyum, Muhammad Abdul .

RESULTS IN PHYSICS, 2018, 11 :599-604

[43] Impact of Doping on Charge Transport Properties in Thienothiophene-Based Organic Porous Polymers [J].

Unal, Melis ;

Isci, Recep ;

Demirtas, Ilknur ;

Ertas, Erdal ;

Matsuda, Wakana ;

Ji, Sailun ;

Tanaka, Takayuki ;

Tsutsui, Yusuke ;

Seki, Shu ;

Ozturk, Turan .

MACROMOLECULAR MATERIALS AND ENGINEERING, 2025,

[44] Nanoscale charge transport in cytochrome c3/DNA network: Comparative studies between redox-active molecules [J].

Yamaguchi, Harumasa ;

Che, Dock-Chil ;

Hirano, Yoshiaki ;

Suzuki, Masayuki ;

Higuchi, Yoshiki ;

Matsumoto, Takuya .

JAPANESE JOURNAL OF APPLIED PHYSICS, 2015, 54 (09)

[45] Synthesis and Characterization of Pyrano[3,2-C]Chromene Derivatives: Exploring Their Optoelectronic and Charge Transport Properties by First-Principles Approach [J].

Mahmoud, Fouda Ahmed ;

Ahmad, Irfan ;

Ali, Assiri Mohammed ;

Ghodran, Al-Sehemi Abdullah .

IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING-INTERNATIONAL ENGLISH EDITION, 2021, 40 (02) :451-462

[46] Improving optoelectronic and charge transport properties of aza-BODIPY-based non-fullerene acceptors by end-capped modification for high-performance organic solar cells [J].

Xing, Lihua ;

Jin, Ruifa ;

Li, Shoujun .

THEORETICAL CHEMISTRY ACCOUNTS, 2025, 144 (07)

[47] Advancing optoelectronic performance of organic solar cells: Computational modeling of non-fullerene donor based on end-capped triphenyldiamine (TPDA) molecules [J].

Mohammadi, Mohsen Doust ;

Abbas, Faheem ;

Louis, Hitler ;

Ikenyirimba, Onyinye J. ;

Mathias, Gideon E. ;

Shafiq, Faiza .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2023, 1226

[48] Unveiling the potential of TPA-based molecules to tune the optoelectronic properties and enhance the efficiency of dye-sensitized solar cells [J].

Al-Atawi, Faoz H. ;

Irfan, Ahmad ;

Al-Sehemi, Abdullah G. .

JOURNAL OF MOLECULAR MODELING, 2024, 30 (07)

[49] Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells [J].

Rasool, Alvina ;

Zahid, Saba ;

Shehzad, Rao Aqil ;

Akhter, Muhammed Salim ;

Iqbal, Javed .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 1203

[50] Ultrafast intramolecular charge transfer dynamics and nonlinear optical properties of phenothiazine-based push-pull zinc porphyrin [J].

Biswas, Chinmoy ;

Gangadhar, Palivela Siva ;

Giribabu, Lingamallu ;

Chetti, Prabhakar ;

Banerjee, Dipanjan ;

Soma, Venugopal Rao ;

Raavi, Sai Santosh Kumar .

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2022, 433

← 1 2 3 4 5 →