scholarly journals Exploration of donor effect on electron injection and photovoltaic properties of chalcone derivatives

2018 ◽  
Vol 36 (2) ◽  
pp. 276-282
Author(s):  
Ahmad Irfan
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Electron Injection ◽  
Band Alignment ◽  
Coupling Constants ◽  
Strong Electron ◽  
Photovoltaic Properties ◽  
Chalcone Derivatives ◽  
Reorganization Energies ◽  
Electron Donating Groups

Abstract Various photovoltaic parameters, i.e., electron injection (ΔGinject.), electronic coupling constants (|VRP|), light harvesting efficiencies (LHE), band alignment and electronic properties of five chalcone derivatives were studied by density functional theory (DFT) and time domain. The light was also shed on the effect of different electron donating groups and their strength intensity on the electronic and charge transfer properties. The balanced hole and electron reorganization energies for Comp 4 showed that it might have better ambipolar charge transfer in nature. The strong electron donating group(s) usually enhance(s) the ΔGinject. and |VRP| of chalcones as -N(CH3)2 > OCH3 > OH. Additionally, ΔGinject. and |VRP| of various substituted chalcone derivatives have been observed as trimethoxy > dimethoxy > monomethoxy. The greater electron donating ability of substituents is also favorable for the staggered band alignment. The superior ΔGinject. of all the studied chalcones than of the referenced compounds disclosed that the prior compounds would be proficient photovoltaic materials.

Exploring the charge injection aptitude in pyrazol and oxazole derivatives by the first-principles approach

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Ahmad Irfan ◽  
Muhammad Imran ◽  
Renjith Thomas ◽  
Muhammad Asim Raza Basra ◽  
Sami Ullah ◽  
...  
Keyword(s):  
Charge Transport ◽  
Density Functional ◽  
Semiconductor Device ◽  
Short Circuit ◽  
Short Circuit Current ◽  
Electron Injection ◽  
Band Alignment ◽  
Coupling Constants ◽  
Excitation Energies ◽  
Biological Potential

Abstract Azole derived products acquired significant consideration in everyday life based on their improved biological potential to the semiconducting substances. The research focused in-depth within pyrazol, and oxazole compounds 1–4 concerning charge transport, structural, optical as well as electronic properties. The density functional theory (DFT) along with time-dependent DFT were used for the optimization of their ground state geometries and excitation energies. We also investigated the molecule’s electron coupling constants (|V RP|) as well as electron injection (ΔG inject) values. For better understanding, charge transport and electronic characteristics were performed through quantum chemical computations. The |V RP| and ΔG inject values of pyrazole, as well as oxazole molecules, exhibited that these compounds could be competent for dye-sensitized solar cell applications. The pyrazole higher diagonal band gap enlightening these might have enhanced fill factor (FF) along with short-circuit current density (J sc ). We have also explored the electron injection, energy level offset, dissociation of excitons, and band alignment of studied compounds to shed light on the functionality of these compounds for photovoltaic and semiconductor device applications.

Exploring the Photovoltaic Properties of Metal Bipyridine Complexes (Metal = Fe, Zn, Cr, and Ru) by Density Functional Theory

2018 ◽  
Vol 73 (4) ◽  
pp. 337-344 ◽  
Author(s):  
Ahmad Irfan ◽  
Ghulam Abbas
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photovoltaic Performance ◽  
Open Circuit ◽  
Band Alignment ◽  
Structure Property ◽  
Ambient Conditions ◽  
Photovoltaic Properties ◽  
Functional Theory ◽  
Solar Cell Performance

AbstractThe synthesis and characterisation of mononuclear Fe complexes were carried out by using bipyridine (Compound 1) at ambient conditions. Additionally, three more derivatives were designed by substituting the central Fe metal with Zn, Cr, and Ru (Compound 2, Compound 3, and Compound 4), respectively. The ground state geometry calculations were carried out by using density functional theory (DFT) at B3LYP/6-31G** (LANL2DZ) level of theory. We shed light on the frontier molecular orbitals, electronic properties, photovoltaic parameters, and structure–property relationship. The open-circuit voltage is a promising parameter that considerably affects the photovoltaic performance; thus, we have estimated its value by considering the complexes as donors whereas TiO2 and/or Si were used as acceptors. The solar cell performance behaviour was also studied by shedding light on the band alignment and energy level offset.

scholarly journals Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

2019 ◽  
Vol 9 (12) ◽  
pp. 2567 ◽  
Author(s):  
Dongpeng Zhao ◽  
Qiuchen Lu ◽  
Runzhou Su ◽  
Yuanzuo Li ◽  
Meiyu Zhao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Fourier Transforms ◽  
Light Harvesting ◽  
Absorption Peak ◽  
Conduction Band Edge ◽  
Photovoltaic Properties ◽  
Functional Theory ◽  
Photoelectric Properties ◽  
Reorganization Energies

The photovoltaic properties of two dyes (quercitin (Q) and rutin (R)) were experimentally investigated. The results showed that Q had excellent photoelectric properties with J s c of 5.480 mA·cm−2, V o c of 0.582 V, η of 2.151% larger than R with J s c of 1.826 mA·cm−2, V o c of 0.547 V, and η of 0.713%. For a better understanding of the photoelectric properties of two molecules and illustrating why the performances of Q is better than R from the micro-level, the UV-VIs spectrum, Fourier transforms infrared (FT-IR) spectrum, and cyclic voltage current characteristics were experimentally investigated. What is more, density functional theory (DFT) and time dependent density functional theory (TD-DFT) have been implemented in theoretical calculation. Based on the calculated results, frontier molecular orbitals (FMOs), charge differential density (CDD), infrared vibration, first hyperpolarizability, projected density orbital analysis (PDOS), electrostatic potential (ESP), and natural bond orbital (NBO) were analyzed. Hole/electron reorganization energies ( λ h / λ e ), light harvesting efficiency (LHE), fluorescent lifetime (τ), absorption peak, and the vertical dipole moment ( μ n o r m a l ) were calculated, and the shift of conduction band edge of a semiconductor (ΔECB) has been analyzed, which has a close relationship with J s c and V o c . The results demonstrated that, due to the higher LHE, τ, μ n o r m a l , and red-shifted absorption peak, Q has better photoelectric properties than R as a promising sensitizer.

Charge transfer properties of phthalocyaninato zinc complexes for organic field-effect transistors: tuning semiconductor nature via peripheral substituents

2011 ◽  
Vol 15 (09n10) ◽  
pp. 964-972
Author(s):  
Ronghua Guo ◽  
Lijuan Zhang ◽  
Yuexing Zhang ◽  
Yongzhong Bian ◽  
Jianzhuang Jiang
Keyword(s):  
Charge Transfer ◽  
Field Effect ◽  
Density Functional ◽  
Field Effect Transistors ◽  
Electron Injection ◽  
Zinc Complexes ◽  
Hole Injection ◽  
Type Semiconductor ◽  
P Type ◽  
Injection Barrier

Density functional theory (DFT) calculations were carried out to investigate the semiconductor performance of a series of phthalocyaninato zinc complexes, namely Zn[Pc(β-OCH3)8] (1), ZnPc (2), and Zn[Pc(β-COOCH3)8] (3) {[ Pc(β-OCH3)8]2- = dianion of 2,3,9,10,16,17,23,24-octamethoxyphthalocyanine; Pc2- = dianion of phthalocyanine; [ Pc(β-COOCH3)8]2- = dianion of 2,3,9,10,16,17,23,24-octamethoxycarbonylphthalocyanine} for organic field effect transistor (OFET). The effect of peripheral substituents on tuning the nature of phthalocyaninato zinc semiconductor has been clearly revealed. Introduction of eight weak electron-donating methoxy groups onto the peripheral positions of ZnPc (2) leads to a decrease in the hole injection barrier relative to Au electrode and an increase in the electron injection barrier, making compound 1 a better p-type semiconductor material in comparison with 2. In contrast, peripheral methoxycarbonyl substitution depresses the energy level of LUMO and thus induces an increase for the electron affinity (EA) value of ZnPc (2), resulting in the change of semiconductor nature from p-type for ZnPc (2) to n-type for Zn[Pc(β-COOCH3)8] (3) due to the improved electron injection ability. The calculated charge transfer mobility for hole is 1.05 cm2.V-1.s-1 for 1 and 5.33 cm2.V-1.s-1 for 2, while that for electron is 0.16 cm2.V-1.s-1 for 3. The present work should be helpful for designing and preparing novel phthalocyanine semiconductors in particular with good n-type OFET performance.

Adsorption and Light Absorption Properties of 2-Anthroic Acid on Titania: a Density Functional Theory – Time-Dependent Density Functional Theory Study

MRS Advances ◽  
2016 ◽  
Vol 1 (41) ◽  
pp. 2795-2800
Author(s):  
Sergei Manzhos ◽  
Konstantinos Kotsis
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Light Absorption ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Band Alignment ◽  
Absorption Properties ◽  
Functional Theory ◽  
Interfacial Charge Transfer ◽  
Interfacial Charge

ABSTRACTThe adsorption 2-anthroic acid on titania has been shown to result in an interfacial charge transfer band, which makes this a promising interface for dye-sensitized solar cells with direct injection. Here, we model the adsorption of 2-anthroic acid on a TiO2 nanocluster exhibiting a (101)-like interface and compute light absorption properties of this system using for the first time a hybrid functional. The band alignment and the formation of interfacial charge transfer bands proposed in previous experimental and lower-level computational works are confirmed.

First principle investigations to enhance the charge transfer properties by bridge elongation

2014 ◽  
Vol 13 (02) ◽  
pp. 1450013 ◽  
Author(s):  
Ahmad Irfan
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Electron Injection ◽  
Dienoic Acid ◽  
Electronic Coupling ◽  
Coupling Constant ◽  
Excitation Energies ◽  
Parent Molecule ◽  
Designed Materials ◽  
Transfer Properties

The ground-state geometries of 2-cyano-5-(4-(phenyl(4-vinylphenyl)amino)phenyl) penta-2,4-dienoic acid (TC4) derivatives have been optimized by using density functional theory (DFT) at B3LYP/6-31G** level of theory. The effect of bridge has been investigated on the electronic and charge transfer properties. The distortion between triphenylamine unit and acceptor moieties revealed there would be recombination barrier. The excitation energies have been computed by time dependent DFT at PCM-CAM-B3LYP/6-31G** and PCM-LC-BLYP/6-31G** level of theories. The absorption spectrum of TC4 computed at PCM-CAM-B3LYP/6-31G** level of theory is in good agreement with the experimental evidence while PCM-LC-BLYP/6-31G** level of theory underestimate it. The electron injection, electronic coupling constant and light harvesting efficiency (LHE) improved by elongating the bridge. The superior electron injection, electronic coupling constant, LHE, LUMO lying above the conduction band of TiO 2 and HOMO below the redox couple compared to parent molecule revealed that new designed materials would be efficient photosensitizers.

scholarly journals Efficient Molecular Modelling of Butterfly-Shaped Hole Transport Materials With Remarkable Photovoltaic Properties For High-Performance Organic Solar Cells

2021 ◽  
Author(s):  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
Riaz Hussain ◽  
Zobia Irshad
Keyword(s):  
Solar Cells ◽  
Density Of States ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Transition Density ◽  
Open Circuit ◽  
Hole Transport ◽  
Excitation Energies ◽  
Strong Electron ◽  
Photovoltaic Properties

Abstract Currently, organic solar cells (OSCs) with non-fullerene electron acceptors offer the highest efficiencies among all reported OSCs. To further improve the efficiencies and stabilities of fullerene-free organic solar cells, end-capped acceptor variations is built with strong electron withdrawing groups. In this report, we have theoretically calculated five new butterfly-shaped fullerene-free acceptors (FD1-FD6) by making end-capped modifications on reference molecule (R) with the purpose to study the improvement in photophysical, opto-electronic, and photo-voltaic properties of newly designed molecules by employing density functional theory (DFT) and time dependent (TD-DFT). Besides, some properties like position of frontier molecular orbitals (FMOs), excitation and binding energy, hole-electron overlap, density of states, overlap density of states, molecular electrostatic potential, open circuit voltage, transition density matrix, and reorganizational energy of electron and hole are also considered and associated with experimentally synthesized reference compound. All calculated molecules displayed a good red-shifting with high charge mobility of electrons among low binding and excitation energies as opposed to reference molecule. Furthermore, all designed molecules (FD1-FD6) and the reference R shows narrow band-gap along-with great charge shifting capability. This theoretical framework proves that end-capped acceptors variation is a modest and effective strategy to accomplish the desirable opto-electronic properties. Therefore, FD1-FD6 are suggested to experimentalist for out-looking future developments to fabricate highly efficient solar cells devices.

Designing of 5,10-Dihydroindolo [3,2-b] Indole (DINI) Based Donor Materials for Small Molecule Organic Solar Cells

2020 ◽  
pp. 2150005 ◽  
Author(s):  
Arooj Fatima ◽  
Afifa Farhat ◽  
Rabia Saleem ◽  
Rasheed Ahmad Khera ◽  
Saleem Iqbal ◽  
...  
Keyword(s):  
Organic Solar Cells ◽  
Density Functional ◽  
Transition Density ◽  
Open Circuit ◽  
Binding Energies ◽  
Strong Electron ◽  
Structural Modifications ◽  
Donor Acceptor ◽  
Reorganization Energies ◽  
Transition Density Matrix

In this paper, four small molecules B1, B2, B3 and B4 based on donor–acceptor–donor–acceptor–donor (D-A-D-A-D) combination were designed by making structural modifications in R. The designed molecules contain 5,10-dihydro-indolo [3,2-b] indole central donor core and different benzo-thiadiazole and fluorine substituted benzothiadiazole (FBT) acceptor units. These molecules have different subunits introduced on 5,10-dihydroindolo [3,2-b] indole central core like benzo [1,2,5] thiadiazole in (B1), 5-Fluoro-benzo [1,2,5] thiadiazole in (B2), 5-Methyl-benzo [1,2,5] thiadiazole in (B3), 2-Fluoro-2-methyl-2-H-benzotriazole unit in (B4), flanked with [2,2’,5’,2”] terthiophene as spacer (S) and triphenyl amine as a common end-capped donor in all the molecules (B1–B4). The optoelectronic properties of these molecules were studied by performing density functional theory (DFT) at CAM-B3LYP. Among all the designed structures, B2 showed maximum absorption (457[Formula: see text]nm) due to its strong electron withdrawing 5-Fluoro-benzo [1,2,5] thiadiazole acceptor unit. Other opto-electronic properties were analyzed through reorganization energies, density of electronic states and transition density matrix (TDM) to estimate the photovoltaic potential of these newly designed molecules. Low exciton binding energies and comparable values of open circuit voltage than R indicate the worth of these candidates to be used in future solar energy driven devices.

Band alignment and charge transfer in rutile-TiO2/CH3NH3PbI3−xClx interfaces

2015 ◽  
Vol 17 (45) ◽  
pp. 30417-30423 ◽  
Author(s):  
G. A. Nemnes ◽  
C. Goehry ◽  
T. L. Mitran ◽  
Adela Nicolaev ◽  
L. Ion ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Band Alignment ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Halide Perovskite

Rutile-TiO2/hybrid halide perovskite CH3NH3PbI3−xClx interfaces are investigated by ab initio density functional theory calculations.

scholarly journals Solvent effects on the electronic and optical properties of Ni(II), Zn(II), and Fe(II) complexes of a Schiff base derived from 5-bromo-2-hydroxybenzaldehyde

2021 ◽  
pp. 174751982199542
Author(s):  
Kenan Buldurun ◽  
Emine Tanış ◽  
Nevin Turan ◽  
Naki Çolak ◽  
Nevin Çankaya
Keyword(s):  
Schiff Base ◽  
Charge Transfer ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Light Emitting Diode ◽  
Theoretical Data ◽  
Organic Light Emitting Diode ◽  
Charge Transfer Rate ◽  
Reorganization Energies ◽  
Charge Transfer Materials

In this article, the electronic, optical, and charge transfer properties of a Schiff base ligand prepared using 5-bromo-2-hydroxybenzaldehyde and ethyl 6-acetyl-2-amino-4,5,6,7-tetrahydrothieno[2,3- c]pyridine-3-carboxylate (C19H19BrN2O4S) and its Fe(II) (C19H30BrN2O10SClFe), Ni(II) (C19H28BrN2O9SClNi), and Zn(II) (C19H28BrN2O9SClZn) complexes are described based on different solvents environments and supported by theoretical calculations. Theoretical calculations are carried out using density functional theory (DFT/UB3LYP/LANL2DZ). The optical densities, optical band gaps, and refractive indices of the ligand and its Fe(II), Ni(II), and Zn(II) complexes in different solvent environments are obtained. The reorganization energies are calculated to determine the charge transfer rate of the studied compounds using both experimental and theoretical data. These experimental and theoretical results show that the ligand and its metal complexes can be used for optoelectronic applications and charge transfer materials in organic light-emitting diode applications.

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