Candidates For Organic Solar Cells Research Articles

Role of Near-IR Sensitive Asymmetric A-DA′D–π–A-type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight

Non-fullerene acceptor (NFA) molecules attracted huge attention from the photovoltaic community for their potential use in organic solar cells (OSCs). Herein, we designed a series of NFA materials (AR1–AR9) for OSCs by altering end-capped moieties. We employed various advanced density functional theory (DFT) and time-dependent (TD-DFT) approaches to characterize this designed AR1–AR9 series. Compared to the synthetic reference molecule ([Formula: see text], designed molecules AR1–AR9 revealed a smaller bandgap (1.85 eV), and improved absorption spectra ([Formula: see text] 741 nm) in comparison to [Formula: see text] ([Formula: see text] 668 nm), indicating the better potential for the tailored molecules. Furthermore, the designed series (AR1–AR9) shows lower reorganization energy values (for holes and electrons) and lower binding energies (0.323 eV), whereas, improved charge mobilities, showing them better candidates for OSCs. Moreover, frontier molecular orbitals (FMO), open-circuit voltages ([Formula: see text] and improved charge-transfer characteristics have also been investigated. These findings revealed that all developed NFAs exhibited a wide range of exciton dissociation constants and enhanced absorption efficiency with a relatively lower LUMO energy level. Therefore, we believe that these materials will be beneficial in boosting the power conversion efficiency (PCE) of OSC devices by improving their optoelectronic and photophysical properties.

The use of 1D carbon nanotube interacting with caffeine molecules for applications in solar cells: structure optimisation, Raman analysis and optoelectronic properties

This study proposes a promising candidate for organic solar cells through the creation of a novel nano-hybrid system composed of caffeine molecules encapsulated within a semiconducting single-walled carbon nanotube known as NT14 (14,0). The stability and optoelectronic properties of this hybrid system, designated as CA@NT14, were thoroughly investigated. We determined the optimal diameter for the NT14 nanotube using molecular mechanics, Density Functional Theory, spectral moment’s method, and bond polarizability model, finding it to be approximately 1.18 nm. The encapsulation’s impact on the Raman-active modes, specifically the radial breathing mode and tangential mode, was analyzed through Raman spectra calculations, revealing structural stability and charge transfer from CA to NT14. Notably, the NT14’s Fermi level position increased upon encapsulation, indicating charge transfer and a type-II band alignment. The study further examined the bandgap characteristics of the hybrid system, finding that the encapsulation of CA within semiconducting NT14 nanotubes minimally impacts the nanotube’s bandgap, thus retaining its excellent visible light absorption properties. Conversely, encapsulating CA within metallic nanotubes significantly reduces their bandgap, limiting their light absorption range. The nonresonant Raman responses of NT14 pre- and post-encapsulation corroborated the charge transfer between CA and NT14. Future research will focus on computing the electronic transport characteristics, transmission spectra, I-V characteristics, and yield of CA@NT14 using DFT and Non-Equilibrium Green’s Function ( formalism. An experimental study will be conducted to validate these theoretical findings. These results indicate the potential of CA@NT14 hybrids as effective active layers in organic solar cells, highlighting their significance in advancing optoelectronic applications.

Exploring structure-property landscape of non-fullerene acceptors for organic solar cells.

We present a comprehensive analysis of the structure-property relationship in small molecule non-fullerene acceptors (NFAs) featuring an acceptor-donor-acceptor configuration employing state-of-the-art quantum chemical computational methods. Our focus lies in the strategic functionalization of halogen groups at the terminal positions of NFAs as an effective means to mitigate non-radiative voltage losses and augment photovoltaic and photophysical properties relevant to organic solar cells. Through photophysical studies, we observe a bathochromic shift in the visible region for all halogen-functionalized NFAs, except type-2, compared to the unmodified compound. Most of these functionalized compounds exhibit exciton binding energies below 0.3eV and ΔLUMO less than 0.3eV, indicating their potential as promising candidates for organic solar cells. Selected candidate structures undergo an analysis of charge transport properties using the semi-classical Marcus theory based on hopping transport formalism. Molecular dynamics simulations followed by charge transport simulations reveal an ambipolar nature of charge transport in the investigated NFAs, with equivalent hole and electron mobilities compared to the parent compound. Our findings underscore the crucial role of end-group functionalization in enhancing the photovoltaic and photophysical characteristics of NFAs, ultimately improving the overall performance of organic solar cells. This study advances our understanding of the structure-property relationships in NFAs and provides valuable insights into the design and optimization of organic solar cell materials.

Graphene and Graphene Derived Nanomaterials as Versatile Candidates for Organic Solar Cells and Smart Windows Applications – A Review

AbstractGraphene and related materials have been employed in several applications till date due to the unique set of properties. Research in the area of organic solar cells and smart windows are important to meet the increasing global energy demands and to realize the future goal of zero energy buildings. Here, we present a summary of the important research progress in application of graphene and related materials in organic solar cells and smart windows. This review starts by introducing the need of photovoltaic technology including organic solar cells and smart windows. The remaining sections are broadly divided into two sections – the first one briefly introduces organic cells and their different types, and the next section focuses on the different chromogenic technologies used in smart windows. After a brief overview of graphene, the application of graphene and related materials in organic cells and smart windows are presented. In the end, some of the major challenges and possible research directions are also outlined. Hopefully, this review will shed light on the recent trends and directions to achieve enhancement in performance of organic solar cells and smart windows with integration of graphene and provide overview for researchers about this novel field.

Predictive study, using density functional theory and time dependent functional theory, on the structure-property quantification of methylene blue and methyl red dyes for the application in organic solar cells

In this work, two organic materials as dyes, namely, methylene blue (MB) and methyl red (MR), have been proposed to play the role of the electron donor in organic photovoltaic (OPV) cells. We use the PCBM as a well-known electron acceptor. The density functional theory (DFT) method has been used to determine the electrostatic potential and the frontier molecular orbitals (FMO), of the methylene blue (MB) and the methyl red (MR) compounds. Nonlinear optical (NLO) descriptors have been determined for the two compounds. The potential energy surface analysis has been performed by the DFT method using the exchange and correlation of Becke, Lee, Yang, and Parr Gradient Corrected Functional (B3LYP) with the standard 6-31G(d) base. We have performed another theoretical study using quantum time-dependent density functional theory (TD-DFT) on both MB and MR as organic dyes to determine their UV-Vis spectra. The results of the energy gap, chemical hardness, dipole moment, and hyperpolarizability show that MB may be chemically more reactive Than MR. The present work has proposed a bilayer organic photovoltaic (OPV) cell to contribute to the valorization of the two dyes as solar materials. The developed photovoltaic cell project has used electrical and energetic parameters that can describe the OPV cell based on ([MB or MR]: PCBM). Open-circuit voltage (Voc), excitation energy, and oscillator strength have been theoretically determined. The results of the present work showed a remarkably high open circuit voltage, especially in the case of methyl red (1.55 V) more than in the case of the methylene blue (0.84 V) so that both of the two dyes can be a good candidate for organic solar cells.

Molecular engineering of BTO for superior photovoltaic efficiency: A DFT exploration

In this study, Density Functional Theory (DFT) was employed using Gaussian 09 software to optimize the molecular structures of reference and designed molecules. Various functionals (PBE0, B3PW91, TPSSh, CAM-B3LYP, MPW1P91, ωB97XD, and B3LYP) and basis sets (6-31G(d,p), 6-311-G(d,p), and def2-tzvp) were utilized to determine the optimal computational parameters. The computed results showed that the synthesized molecules with electron-donor groups exhibited decreased binding energies, indicating improved charge transfer. Dipole moments were calculated, revealing that the designed molecules had enhanced solubility in chlorobenzene solvent. These modifications also led to improved charge transmission and exciton dissociation, making the molecules potential candidates for organic solar cells. The designed compounds displayed altered voltage of open circuit (VOC) values and higher fill factor (FF) values compared to the reference molecule. The fill factor values indicated enhanced performance in charge collection and extraction efficiency. The power conversion efficiency (PCE) values of the designed molecules exceeded that of the reference molecule, with BTO-A5 (43.61 %) exhibiting the highest PCE value. Overall, the study demonstrated the potential of the designed molecules for high-performance solar devices. Further research could explore their application in solar energy conversion technologies.

Design of new bithieno thiophene (BTTI) central core-based small molecules as efficient hole transport materials for perovskite solar cells and donor materials for organic solar cells

This present study focuses on designing five bithienothiophene (BTTI) central core-based small molecules (MPA-BTTI-A1-MPA-BTTI-A5) in exploring the optoelectronic properties to ensure their potentiality as donor candidates for organic solar cells (OSCs) and HTMs. MPA-BTTI-A1 and MPA-BTTI-A3 are tailored by the replacing thiophene-bridge end-capped acceptors on one side terminal of reference (MPA-BTTI-R). Similarly, MPA-BTTI-A2, MPA-BTTI-A4 and MPA-BTTI-A5 have been designed by employing the same strategy on both side terminals. To ascertain stable geometric structures, CAM-B3LYP/6-311G (d,p) is selected and used in all computational simulations. The MPA-BTTI-A1 exhibits the least energy gap of 1.69 eV with greatest λmax at 722 nm in dichloromethane (DCM) and highest dipole moment of 19.59 D in DCM solvent, indicating excellent miscibility as compared to the model/reference. All newly fabricated molecules (MPA-BTTI-A1- MPA-BTTI-A5) suggest excellent operational efficiency due to their higher Voc also relatively high-power conversion efficiency (PCE) in comparison to reference. Also, all fabricated molecules are attributed with a greater estimated PCE of range (20.74–40.3%), than reference (PCE = 16%). The highest electron mobility of 0.0871 eV is observed in MPA-BTTI-A3 andMPA-BTTI-A2 exhibits the highest hole mobility of 0.1334 eV. Hence, the modification scheme is a promising way in designing proficient photovoltaic materials, paving ways for new design and advancement of a small-molecule HTMs for donor contributors for organic solar cells (OSCs) and in PSCs.

Predicting the structure configuration and Raman analysis of caffeine molecules encapsulated into single-walled carbon nanotubes: Evidence for charge transfer

A new hybrid nano-system constituted of a single-walled carbon nanotube (SWNT) filled by caffeine (Caff) molecule(s) is proposed as a potential candidate for organic solar cells. The stability of this hybrid system with either a single or two Caff molecule(s) encapsulated into SWNTs has been investigated. In particular, the optimal SWNT diameter is discussed for each configuration. Raman spectra have been calculated using an approach combining the density functional theory, molecular mechanics, bond polarizability model and the spectral moment’s method. We have analyzed the influence of the nanoconfinement on the Raman-active modes of Caff molecule and those of SWNT. The analysis of the nanoconfinement effect on the Raman active modes of Caff molecules and those of SWNTs (radial breathing mode (RBM) and tangential mode (TM)) confirm the structural stability and indicate an evidence for a charge transfer between the Caff molecules and the nanotubes.

Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells.

This quantum mechanical study focuses on the designing of twelve (MPAM1–MPAM12) bithieno thiophene (BTTI) central core-based small molecules to explore optoelectronic properties as donor candidates for organic solar cells (OSCs) and hole transport materials (HTMs) accompanied by enhanced charge mobility for perovskite solar cells (PSCs). MPAM1–MPAM6 have been designed by the substitution of thiophene-bridged end-capped acceptors on both side terminals of reference (MPAR). MPAM7–MPAM12 are tailored by adopting the same tactic on one side terminal only. MPW1PW91/6-311G (d,p) has been employed for all computational simulations. MPAM12 revealed the highest λmax at 639 nm in dichloromethane (DCM) solvent with the lowest Eg of 1.78 eV and dipole moment (20.74 D) in the solvent phase, showing excellent miscibility as compared to the reference. All designed chromophores (MPAM1–MPAM12) demonstrated higher estimated VOC and power conversion efficiency (PCE) when compared to MPAR, suggesting their prominent operational efficiency. Among all, MPAM4 manifested the highest PCE (47.86%). MPAM2 portrayed the highest electron mobility (0.0041573 eV) and MPAM3 exhibited the highest hole mobility (0.0047178 eV). The outcomes highlight the adequacy of the planned strategies, paving a new route for the development of small-molecule HTMs for PSCs and donor contributors for OSCs.

Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells.

Development of novel materials for organic solar cells is a booming area of current research. Fused-ring electron accepters are the potential agents of revolution in organic photovoltaic devices and revealing high efficiency in organic solar cells. This study highlights the novel quad-rotor-shaped molecules as first example of efficient fused-ring non-fullerene acceptor materials with proficient photovoltaic parameters for their utilization in high-performance organic solar cells. First time, eight quad-rotor-shaped fused-ring electron accepters (QRFR-1-QRFR-8) are developed via modulating end-caps of experimentally synthesized (BFTT-TN) molecule (QRFR). Optoelectronic properties of proposed molecules are determined using frontier molecular orbitals (FMO), UV-Visible, density of state (DOS), overlap DOS (ODOS), transition density matrix (TDM) heat maps, open circuit voltage (Voc), binding energies (Eb), reorganization energy of electron (λe), hole (λh), charge transfer analysis, and compared with reference QRFR. All proposed fused-ring electron accepters disclose less energy gap and λmax in near IR region than QRFR after end-capped engineering. Highest Voc with respect to HOMOPM6-LUMOacceptor is found 1.66V in QRFR-6 than QRFR (1.63V). Eb values of QRFR-1-QRFR-8 are found better and comparable with QRFR. The λe is found smaller than QRFR in all molecules except QRFR-5. The proposed quad-rotor-shaped molecules exhibit proficient photovoltaic features and can serve as best candidate for organic solar cells when blended with PM6 film. This study not only enlightens the researchers to use end-capped reforms as effective tactic for designing materials, but also provides novel quad-rotor-shaped materials to experimentalist for synthesis and their usage in future application of organic solar cells.

Designing benzothiadiazole based highly efficient non-fullerene acceptor molecules for organic solar cells

This research is carried out to investigate photovoltaic characteristics of the six modified molecules derived from benzothiadiazole core-based reference molecule JY5, using four different non-fullerene acceptors at ωB97XD/6-31G** via TD-DFT approach. To check the efficiency of these designed molecules dipole moment, band gap, binding energy, chemical-potential, soft and hard character, electrophilicity, light harvesting efficiency, open circuit voltage and fill factor are studied along with transition density matrix, molecular electro-potential surface, density of states and photoinduced electron transfer (PET). Amidst JY5-W1 to JY5-W6 structures, JY5-W4 molecule shows a broad absorption range with a λmax of 458 nm. JY5-W3 and JY5-W4 molecules shows the highest electron mobilities. The outstanding light harvesting efficiencies (>0.90) make the designed molecules a good candidate for organic solar cells. HOMO-LUMO gaps parameterize Voc as a key factor in evaluating photovoltaic outcome of designed molecules (electrophilic in nature) so, PTB7-Th is considered as a preferred donor as its lower HOMO (−5.01 eV) and higher LUMO level (−2.60 eV) results in increased Voc predicting an efficient organic solar cell.

Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory

The non-fullerene acceptors A1–A5 with diflourobenzene or quinoline core (bridge) unit, donor cyclopenta[1,2-b:3,4-b′]dithiophene unit and 2-(2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile as acceptor unit with additional phenyl, fulvene or thieno[3,2-d]pyrimidinyl 5-oxide groups have been designed through DFT calculations. The optimization of molecular geometries were performed with density functional theory (DFT) at B3LYP 6-31G (d,p) level of theory. The frontier molecular orbital (FMO) energies, band gap energies and dipole moments (ground and excited state) have been calculated to probe the photovoltaic properties. The band gap (1.42–2.01 eV) and dipole moment values (5.5–18. Debye) showed that these designed acceptors are good candidates for organic solar cells. Time-Dependent Density Functional Theory (TD-DFT) results showed λmax (wave length at maximum absorption) value (611–837 nm), oscillator strength (f) and excitation energies (1.50–2.02 eV) in gas phase and in CHCl3 solvent (1.48–1.89 eV) using integral equation formalism variant (IEFPCM) model. The λmax in CHCl3 showed marginal red shift for all designed acceptors compared with gas phase absorption. The partial density of states (PDOS) has been plotted by using multiwfn which showed that all the designed molecules have more electronic distribution at the donor moiety and lowest at the central bridge. The reorganization energies of electron (λe) (0.0007 eV to 0.017 eV), and the hole reorganization energy values (0.0003 eV to − 0.0403 eV) were smaller which suggested that higher charged motilities. The blends of acceptors A1–A5 with donor polymer D1 provided open circuit voltage (Voc) and ∆HOMO off-set of the HOMO of donor and acceptors. These blends showed 1.04 to 1.5 eV values of Voc and 0 to 0.38 eV ∆HOMO off set values of the donor–acceptor bends which indicate improved performance of the cell. Finally, the blend of D1–A4 was used for the study of distribution of HOMO and LUMO. The HOMO were found distributed on the donor polymer (D1) while the A4 acceptor was found with LUMO distribution. Based on λmax values, and band gap energies (Eg), excitation energies (Ex), reorganization energies; the A3 and A4 will prove good acceptor molecules for the development of organic solar cells.

Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors

In present study, a multiscale computational analysis is performed to understand the impact of structural modification through electron-deficient group substitution on the electronic and molecular behavior of small molecule acceptors. Charge distribution of small molecule acceptors has significantly changed on the variation of number and strength of electron-deficient substituents. This led to electrostatic potential difference between different parts of molecules. Impact of electrostatic interactions on the exciton binding energy is also studied. With the increase of strength of terminal electron-deficient group, transition dipole moment has significantly increased and exciton binding decreased. Small molecule acceptors with more electron-deficient atom or groups will show faster charge transfer. Radial distribution function analysis has indicated increased intermolecular interactions with the increase of electron-deficient character on peripheries of molecules. The cyanated small molecule acceptors are promising candidate for organic solar cells.

Density Functional Theory Investigation of Fulvene-Derivatized Fullerenes as Candidates for Organic Solar Cells.

Interest within the scientific community in organic solar cells has been on the rise over the last two decades as researchers respond to increasing demands for alternative renewable energy sources. Fulvene, fullerene, and endohedral metallofullerene derivatives have individually shown great promise as efficient charge transfer agents. Despite the heavy demand for research in this area, there have been no studies reported to date that explore the electronic behavior of molecules containing both fullerene and fulvene groups. The lack of interest may be attributed to inherent limitations and inaccuracy in most density functional theory (DFT) band gap calculations for large molecules. Herein we present a systematic computational investigation of the band gaps and dipole moments of several test fullerene-fulvene molecules using a novel DFT method that has been modified to allow accurate computation of the band gaps of this class of molecules. Calculated results showed promising low band gap energies and attractive conductive properties for all fullerene-fulvene derivatives. This new DFT method can conceivably be an invaluable tool that can provide predictive insight into the suitability of similar high molecular weight materials for application in organic solar cell devices.

DFT Study of Electronic and Optical Properties of Small Oligothiophenes Based on Terthiophene End-capped by Several Donor Groups

Eight small molecules based on terthiophene end-capped by several donor groups have been carried out using density functional theory (DFT) and time-dependent (TDDFT) methods in neutral and doped states. The theoretical ground-state geometry, electronic structure and optical properties of the studied molecules were obtained by the DFT and TD-DFT methods at the B3LYP level with 6-31G(d) basis set. Theoretical knowledge of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy levels the gap energy (Eg) and the open-circuit voltage (Voc) of the studied compounds are calculated and discussed. The effects of the donor group substituents on the geometries and optoelectronic properties of these materials are discussed to investigate the relationship between molecular structure and optoelectronic properties. The results of this work suggest some of these materials as a good candidate for organic solar cells. DOI: http://dx.doi.org/10.17807/orbital.v9i3.995

Co-oligomers Based on 2-Methoxy, 5-(2’-ethylhexyloxy) phenylene and Thienylenevinylene for Organic Solar Cells

Thanks to their optoelectronic properties and specific applications such as organic solar cells, the research on the lower band gap of organic p -conjugated materials encompassing both polymers and oligomers have been widely studied over the last years. The control of the band gap of these materials is a research issue of ongoing interest. In this study, theoretical study using the DFT method on four oligomers based on 2-methoxy, 5-(2’-ethylhexyloxy) phenylene and thienylenevinylene is reported. The theoretical ground-state geometry and electronic structure of the studied molecules were obtained by the DFT method at the B3LYP level with a 6–31G (d) basis set. Theoretical knowledge of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy levels the gap energy (Eg) and the open-circuit voltage (Voc) of the studied compounds are calculated and discussed. The results of this work suggest these materials as a good candidate for organic solar cells. DOI: http://dx.doi.org/10.17807/orbital.v8i3.800

New π-Conjugated Materials Based on Furylenevinylene Candidate for Organic Solar Cells Application: A DFT Study

The specific properties of organic-conjugated molecules and polymers are of great importance since they have become the most promising materials for the optoelectronic device technology such as solar cells. The use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The control of the parameters of these materials is a research issue of ongoing interest. In this work, a quantum chemical investigation was performed to explore the optical and electronic properties of a series of different compounds based on furylenevinylene. Different electron side groups were introduced to investigate their effects on the electronic structure. The theoretical knowledge of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the components is basic in studying organic solar cells; so the HOMO, LUMO, Gap energy and open circuit voltage (V oc ) of the studied compounds have been calculated and reported. These properties suggest that these materials behave as good candidate for organic solar cells. DOI: http://dx.doi.org/10.17807/orbital.v7i4.763

Design and characteration of planar star-shaped oligomer electron donors for organic solar cells: a DFT study

To seek high-performance oligomer donor materials used in organic solar cells, four star-shaped molecules with a planar donor core derived from the recent reported molecule 3T-P-DPP (phenyl-1,3,5-trithienyl-diketopyrrolopyrrole) were designed. The molecular properties affecting the cell performance, such as structural characteristics, frontier molecular orbital energy level, absorption spectra, exciton character, and charge transfer/transport, were investigated by means of the density functional theory and time-dependent density functional theory methods. Comparative analysis showed that the new designed molecule 3 with a TTT (2,4,6-tri(thiophen-2-yl)-1,3,5-triazine) core has better planarity, a lower HOMO energy level, and a higher absorption efficiency, as well as more favorable exciton dissociation and charge transfer than the others, potentially improving the open-circuit voltage and short-circuit current density. Consequently, 3 maybe superior to 3T-P-DPP and may act as a promising donor material candidate for organic solar cells.

New compounds based on quaterthiophene and benzo(1,2,5) thiadiazole for solar cells application: correlation structure/electronic properties

In this work, we report theoretical analysis on the geometries and optoelectronic properties of new small conjugated compounds based on quarterthiophene and benzo[1,2,5]thiadiazole as acceptor. These compounds were designed and characterized by using density functional theory (DFT) and time-dependent (TD) calculations. The study of the structural and optoelectronic properties (HOMO, LUMO, Gap energy, Voc) was realized by using DFT method at Becke’s three-parameter functional and Lee– Yang–Parr functional (B3LYP) level with 6-31G(d) basis set. The calculations were performed by Gaussian 09 program supported by Gauss View 5.0. The effects of the electron-donating and electron-withdrawing substituents on the geometries, electronic and photophysical properties of these molecules are discussed to investigate the relationship between structure and optoelectronic properties. These properties suggest these materials as good candidates for organic solar cells.

Study of the Effect of Substitution on Phtalocyanine Based Compounds for Photovoltaic Application

The research inorganic solar cell has been developed especially in the last decade and has attracted scientific and economic interest triggered by a rapid increase in power conversion efficiencies. In this work, computational study on the geometries and electronic properties of structures composed of phthalocyanine and zinc phthalocyanine which are substituted by different group PcR and PcZn-R. We presented a theoretical study by using DFT method at B3LYP level with 6-31G (d) basis set. The theoretical knowledge of the HOMO and LUMO energy levels of the components is basic in studying organic solar cells, so, the HOMO, LUMO, Gap energy and the photovoltaic properties of the studied compounds have been calculated. These properties suggest these materials as a good candidate for organic solar cells.