A DFT approach toward designing selenophene‐based unfused small molecule acceptors by end‐capped modification for improving the photovoltaic performance of organic solar cells

Rukhsar, Jaweria; Waqas, Muhammad; Akhter, Muhamed Salim; Shaban, Mohamed; Al‐Saeedi, Sameerah I.; Mahr, Muhammad Shabir; Hasanin, Tamer H. A.; Ibrahim, Mahmoud A. A.; Alatawi, Naifa S.; Khera, Rasheed Ahmad

doi:10.1002/poc.4587

Cited by 11 publications

(2 citation statements)

References 89 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…RE has an inverse relationship to charge mobility. If the calculated value of RE of a molecule is low, there will be a high hole and electron transport . RE is influenced by many factors, primarily, the geometry of cationic and anionic states.…”

Section: Resultsmentioning

confidence: 99%

“…If the calculated value of RE of a molecule is low, there will be a high hole and electron transport. 83 RE is influenced by many factors, primarily, the geometry of cationic and anionic states. Reorganization energy exists in two types: external reorganization energy, which is linked with external environmental control, and internal reorganization energy, which is concerned with internal parameters.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach

Zulfiqar,

Akhter,

Waqas

et al. 2024

ACS Omega

Self Cite

View full text Add to dashboard Cite

Developing proficient organic solar cells with improved optoelectronic properties is still a matter of concern. In the current study, with an aspiration to boost the optoelectronic properties and proficiency of organic solar cells, seven new smallmolecule acceptors (Db1−Db7) are presented by altering the central core of the reference molecule (DBD-4F). The optoelectronic aspects of DBD-4F and Db1−Db7 molecules were explored using the density functional theory (DFT) approach, and solventstate calculations were assessed utilizing TD-SCF simulations. It was noted that improvement in photovoltaic features was achieved by designing these molecules. The results revealed a bathochromic shift in absorption maxima (λ max ) of designed molecules reaching up to 776 nm compared to 736 nm of DBD-4F. Similarly, a narrow band gap, low excitation energy, and reduced binding energy were also observed in newly developed molecules in comparison with the pre-existing DBD-4F molecule. Performance improvement can be indicated by the high light-harvesting efficiency (LHE) of designed molecules (ranging from 0.9992 to 0.9996 eV) compared to the reference having a 0.9991 eV LHE. Db4 and Db5 exhibited surprisingly improved open-circuit voltage (V OC ) values up to 1.64 and 1.67 eV and a fill factor of 0.9198 and 0.9210, respectively. Consequently, these newly designed molecules can be considered in the future for practical use in manufacturing OSCs with improved optoelectronic and photovoltaic attributes.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach

Zulfiqar,

Akhter,

Waqas

et al. 2024

ACS Omega

Self Cite

View full text Add to dashboard Cite

show abstract

Correlating Chemical Structure and Charge Carrier Dynamics in Phenanthrocarbazole‐Based Hole Transporting Materials for Efficient Perovskite Solar Cells

Hussain,

Adnan,

Irshad

et al. 2024

J of Physical Organic Chem

View full text Add to dashboard Cite

Polymeric hole transport materials (HTMs) have emerged because of their potential to produce dopant‐free, efficient, and stable perovskite solar cells (PSCs). Therefore, we engineered 10 novel donor materials (SMH1–SMH10) containing phenanthrocarbazole‐based polymeric structures for organic and PSCs. These molecules underwent bridging‐core modifications using different spacers, such as furan (N1), pyrrole (N2), benzene (N3), pyrazine (N4), dioxane (N5), isoxazole (N6), isoindole (N7), indolizine (N8), double bond (N9), and pyrimidine (N10), in comparison to reference molecule R. The study examined the structure–property relationship and the impact of these modifications on the optical, photovoltaic, photophysical, and optoelectronic characteristics of the newly designed SMH1–SMH10 series. Density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) calculations were conducted to analyze frontier molecular orbitals, density of states, reorganization energies, open‐circuit voltage, transition density matrix, and charge transfer processes. Results show that the newly designed molecules (SMH1–SMH10) exhibited superior optoelectronics characteristics compared to the R molecule. Among these, SMH4 is the most promising candidate, with a small band gap (2.79 eV), low electron and hole mobility (λe 0.0028 eV, λh 0.0020 eV), lower binding energy (Eb 0.58 eV), high λmax values (656.42 nm in gas, 573.34 nm in chlorobenzene), and a high Voc of 1.30 V. Therefore, this study demonstrated that bridging‐core modifications offer a simple and effective strategy for designing desirable characteristics molecules for photovoltaic applications.

show abstract

Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study

Shafiq,

Nasrullah,

Zafar

et al. 2024

J of Physical Organic Chem

View full text Add to dashboard Cite

Herein, a series of fluorinated quinoxaline core–based chromophores (MTH1‐MTH6) with A1–π–A2–π–A1 configuration was designed by structural modulation of end‐capped acceptors in MTHR. The quantum chemical calculations were accomplished at MPW1PW91/6‐311G(d,p) functional to explore optoelectronic and photovoltaic properties of these designed compounds. The findings revealed that all the derivatives exhibited narrow band gap (Egap = 2.163–2.666 eV) with red shift spectra (610.24–766.944 eV in chloroform) as compared with MTHR. The designed compounds exhibited comparable open‐circuit voltage (Voc) and higher power conversion efficiencies (PCEs) as compared with the MTHR. Among the entitled chromophores, MTH1 was found to be a promising chromophore for organic solar cells (OSCs) owning to its lowest Egap (2.163 eV) with highest absorption peak (766.944 nm in chloroform and 717.709 nm in gaseous phase). The aforementioned findings indicate that molecular engineering of chromophores with extended acceptors enhances photovoltaic response, and this motivates researchers to develop highly effective photovoltaic devices.

show abstract

A DFT approach toward designing selenophene‐based unfused small molecule acceptors by end‐capped modification for improving the photovoltaic performance of organic solar cells

Cited by 11 publications

References 89 publications

Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach

Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach

Correlating Chemical Structure and Charge Carrier Dynamics in Phenanthrocarbazole‐Based Hole Transporting Materials for Efficient Perovskite Solar Cells

Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study

Contact Info

Product

Resources

About