Environmentally compatible and highly improved hole transport materials (HTMs) based on benzotrithiophene (BTT) skeleton for perovskite as well as narrow bandgap donors for organic solar cells

Zahid, Saba; Rasool, Alvina; Ans, Muhammad; Akhter, Mohammed Salim; Iqbal, Javed; Al-Buriahi, M.S.; Alomairy, Sultan; Alrowaili, Z.A.

doi:10.1016/j.solener.2021.12.010

Cited by 71 publications

(18 citation statements)

References 61 publications

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“…E b of pure GY and 2GY surfaces as well doped systems (GY@Ag center –2GY@3Ag center ) are calculated to explore the chemical stabilities using following eqn (6) . 40,41 E b = E g − E opt Here E b is binding energy, E g is band gap and E opt is first excitation energy. Molecular systems possessing higher values of E b are chemically stable and retain strong interaction between pure GY and dopants.…”

Section: Resultsmentioning

confidence: 99%

Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

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Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

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“…The E B values for all the studied compounds to investigate their stabilities were calculated using the formula 50 E B = E G − E EX where E B represents the binding energy, E G is the band gap, and E EX symbolizes the first excitation energy. The binding energy value for BC was found to be 0.66 eV and after doping, a slight change is observed.…”

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confidence: 99%

DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties

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“…The green color in ESP diagrams denotes the electrically neutral region, the red color shows the electrophilic regions having an abundance of electrons, and finally the blue color is concentrated on the nucleophilic regions where there is a positive electrostatic potential and lack of electrons. 38 , 40 …”

Section: Results and Discussionmentioning

confidence: 99%

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

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Small-molecule (SM)-based organic solar cells (OSCs) have dominated the photovoltaic industry on account of their efficient optical and electronic properties. This quantum mechanical study addresses a DFT study of pentacyclic aromatic bislactam (PCL)-based small molecules for extremely proficient OSCs. Five novel small molecules ( PCLM1–PCLM5 ) retaining the A−π–A−π–D−π–A−π–A arrangement were fabricated from the reference PCLR . At the MPW1PW91/6-31G** level of theory, detailed profiling of these novel molecules was performed by accurately following DFT, along with the time-dependent density functional theory (TD-DFT) hypothetical simulations to analyze the UV–visible absorption (λ max ), light-harvesting efficiency (LHE), dipole moment (μ), fill factor (FF), open-circuit voltage ( V OC ), power conversion efficiency (PCE), frontier molecular orbitals (FMOs), binding energy ( E b ), density of states (DOS), electrostatic potential (ESP), and transition density matrix (TDM) plots. Alteration of peripheral acceptors in all of the molecular structures drastically modified their charge-transfer properties, such as a strong light-harvesting capability in the range of 0.9993–0.9998, reduced exciton E b (from 0.34 to 0.39 eV), a reduced bandgap ( E g ) in the range of 1.66–1.99 eV, an elevated λ max (775–959 nm) along with a higher μ in the solvent phase (1.934–7.865 D) when studied in comparison with PCLR , possessing an LHE of 0.9986, an E b of 0.40, an E g 2.27 eV, λ max at 662 nm, and a μ of 0.628 D. The FMO analysis revealed the uniform dispersal of charge density entirely along the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals in newly constructed moieties. Electron as well as hole mobility rates, V OC , FF, and PCE of all novel molecules (PCLM1–PCLM5) were higher as compared with those of PCLR , ultimately making them exceptional candidates for solar devices. Focusing on the outcomes, terminal acceptor modification was found to be a suitable method for the development of highly tuned OSCs in the future.

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Environmentally compatible and highly improved hole transport materials (HTMs) based on benzotrithiophene (BTT) skeleton for perovskite as well as narrow bandgap donors for organic solar cells

Cited by 71 publications

References 61 publications

Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

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