CAS OpenIR
Role of Iodo-Substituted Subphthalocyanine (Subpcs) pi-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells
Abbas, Faheem1,2; Ali, Usman2,3,4; Ahmad, Hafiz Muhammad Rizwan5,6; Tallat, Aqsa2; Shehzad, Aamir7; Zeb, Zonish1; Hussain, Iqbal4,8; Saeed, Aamir4,8; Tariq, Maryam4,9
2022
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
ISSN2210-271X
Volume1207Pages:10
AbstractFour acceptor-donor-acceptor (A-D-A) type of iodo-substituted subphthalocyanine (Subpcs) donor molecules have been designed with pi-conjugated rigid tetrahedral geometry in which aromatic ring of three units combined around boron atom bearing a macrocycle core with perpendicular axial ligand. Subphthalocyanine are substituted with four different acceptor moieties (Z)-methyl 3-cyanobut-2-enoate (M1), (Z)-5-ethylidene-3-methyl-2-thioxothiazocidin-4-one (M2), 2-(2-methylene-3-oxo-2,3-dihydroinden-1-ylidene) malononitrile (M3), m-ethyl 2(5-methylene-4-oxo-2-thioxothiazolidin-3-yl) acetate (M4). The expansion of pyrrole ring is increased by benzoannulation of axial group which attached to enhance their HOMO energy levels. The optoelectronic properties of designed ADA subphthalocyanine molecules have been computed with B3LYP/LanL2DZ combination of density functional theory. The energy gap (EH-L) of reference molecule is 2.71 eV. The M2 exhibited the narrow band gap (2.15 eV) among other designed donor molecules due to their strong electron-withdrawing group. This computational study and results showed that these designed molecules have large influence on increasing the performance of organic solar cells as small organic materials.
KeywordSubphthalocyanine (Subpcs) N-fused diiminoisonidole Optoelectronic properties Small organic solar cells Exciton binding energy
DOI10.1016/j.comptc.2021.113508
Language英语
WOS KeywordEFFICIENCY ; OLIGOMERS ; NETWORK
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000722628700003
PublisherELSEVIER
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/51246
Collection中国科学院过程工程研究所
Corresponding AuthorAli, Usman
Affiliation1.Tsinghua Univ, Dept Chem, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China
2.Chinese Acad Sci, Inst Chem, Key Labs Organ Solids, Beijing Natl Labs Mol Sci, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100190, Peoples R China
4.Univ Agr Faisalabad, Dept Chem, Faisalabad 38040, Pakistan
5.Xi An Jiao Tong Univ, Ctr Adv Mat Performance Nanoscale, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China
6.Int Islamic Univ, Dept Phys, Islamabad 44000, Pakistan
7.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 10090, Peoples R China
8.Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Beijing Key Labs Ion Liquids Clean Proc, Beijing 100190, Peoples R China
9.Univ Chinese Acad Sci, Coll Resources & Environm, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Abbas, Faheem,Ali, Usman,Ahmad, Hafiz Muhammad Rizwan,et al. Role of Iodo-Substituted Subphthalocyanine (Subpcs) pi-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2022,1207:10.
APA Abbas, Faheem.,Ali, Usman.,Ahmad, Hafiz Muhammad Rizwan.,Tallat, Aqsa.,Shehzad, Aamir.,...&Tariq, Maryam.(2022).Role of Iodo-Substituted Subphthalocyanine (Subpcs) pi-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1207,10.
MLA Abbas, Faheem,et al."Role of Iodo-Substituted Subphthalocyanine (Subpcs) pi-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1207(2022):10.
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