Transition Density Research Articles

Non-Gaussian Measures in Infinite Dimensional Spaces: the Gamma-Grey Noise

In the context of non-Gaussian analysis, Schneider [29] introduced grey noise measures, built upon Mittag-Leffler functions; analogously, grey Brownian motion and its generalizations were constructed (see, for example, [6, 7, 9, 27]). In this paper, we construct and study a new non-Gaussian measure, by means of the incomplete-gamma function (exploiting its complete monotonicity). We label this measure Gamma-grey noise and we prove, for it, the existence of Appell system. The related generalized processes, in the infinite dimensional setting, are also defined and, through the use of the Riemann-Liouville fractional operators, the (possibly tempered) Gamma-grey Brownian motion is consequently introduced. A number of different characterizations of these processes are also provided, together with the integro-differential equation satisfied by their transition densities. They allow to model anomalous diffusions, mimicking the procedures of classical stochastic calculus.

A DFT Study on the Impact of Saturated and Conjugated Side Chains on the Optoelectronic Performance of Y-series Nonfullerene Acceptors

Organic photovoltaic (OPV) consisting of nonfullerene acceptors have been found to be excellent candidates for harnessing solar energy. Extensive studies are being carried out to modify structures in a number of ways to enhance their efficiency. These include modifications in the acceptor part, use of efficient backbones and insertion of pi spacers. One strategy is the attachment of donor side chains for better assembly of molecules. In this work, the effect of theoretically designed side chains on electrochemical and optical properties of OPVs was studied. A series of molecules consisting of saturated (SC1-4) and conjugated donor (CD1-2) were designed and studied computationally for their potential OPV properties. Parameters like Band gap, absorption spectrum, frontier molecular orbital distribution, binding energy, fill factor, open circuit voltage, excitation energies, density of states (DOS) and transition density matrix (TDM) were studied using DFT and TD-DFT methods. Unsaturated side chains although exhibit better performance in terms of open circuit voltage and hole mobility but reduce light harvesting efficiency. All saturated side chain modifications showed improvement in fill factor and open circuit voltage than reference molecule. SC3 modification with red shift and smaller band gap showed the best performance.

Benzodithiophene-based Acceptor-Donor-Acceptor-type compounds for highly efficient organic photovoltaic cells

In this study, the structural, optical and electronic properties of a conjugated A-D-A compound based on indandione and benzobitiophene, which is widely used in the production of organic solar cells, were theoretically calculated using different functionals of the Density Functional Theory (DFT) method. For this purpose, different parameters such as frontier molecular orbital (FMO), which is called the highest occupied molecular orbital HOMO and the lowest unoccupied molecular orbital LUMO, energy gap Egap (HOMO-LUMO), the density of states (DOS), the absorption maximum λmax, excitation energy Eex and transition density matrix (TDM) were calculated. In addition, reduced density gradient (RDG) and open circuit voltages VOC were simulated to evaluate hole-electron localization. According to the results obtained from this study, the investigated compound exhibits significant visual absorption and interesting electron transport properties due to its hard-flat structures. The open circuit voltage (VOC) of compounds with BTPF acceptors is 1.45 V. This study has shown that BTPF compound has great potential for integration into solar cells as an electron donor material and has provided evidence that the investigated material may be a potential photovoltaic material candidate.

Phosphorescent Properties of Heteroleptic Ir(III) Complexes: Uncovering Their Emissive Species.

In this contribution, we assess the computational machinery to calculate the phosphorescence properties of a large pool of heteroleptic [Ir(C^N)2(N^N)]+ complexes (where N^N is an ancillary ligand and C^N is a cyclometalating ligand) including their phosphorescent rates and their emission spectra. Efficient computational protocols are next proposed. Specifically, different flavors of DFT functionals were benchmarked against DLPNO-CCSD(T) for the phosphorescence energies. The transition density matrix and decomposition analysis of the emitting triplet excited state enable us to categorize the studied complexes into different cases, from predominant triplet ligand-centered (3LC) character to predominant charge-transfer (3CT) character, either of metal-to-ligand charge transfer (3MLCT), ligand-to-ligand charge transfer (3LLCT), or a combination of the two. We have also calculated the vibronically resolved phosphorescent spectra and rates. Ir(III) complexes with predominant 3CT character are characterized by less vibronically resolved bands as compared to those with predominant 3LC character. Furthermore, some of the complexes are characterized by close-lying triplet excited states so that the calculation of their phosphorescence properties poses additional challenges. In these scenarios, it is necessary to perform geometry optimizations of higher-lying triplet excited states (i.e., Tn). We demonstrate that in the latter scenarios all of the close-lying triplet species must be considered to recover the shape of the experimental emission spectra. The global analysis of computed emission energies, shape of the computed emission spectra, computed rates, etc. enable us to unambiguously pinpoint for the first time the triplet states involved in the emission process and to provide a general classification of Ir(III) complexes with regard to their phosphorescence properties.

Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities.

We present a theoretical study on the structural and electronic properties of the p-dimethylamino-cinnamaldehyde (DMACA) merocyanine molecule in solvents of different polarities by combining the free energy gradient and the average solvent electrostatic configuration methods via an iterative procedure based on the sequential quantum mechanics/molecular mechanics hybrid methodology. Studying such a system in solution is a crucial step for understanding the solvent effects on its properties, which can have implications in fields such as optoelectronics and biophysics. We found that the DMACA molecule presents different geometries in nonpolar and polar solvents, changing from a polyene-like structure with a pyramidal dimethylamino group (in gas phase or nonpolar solvents) to a cyanine-like structure with a planar dimethylamino group in water due to the stabilizing effect of hydrogen bonds between DMACA and water. The molecular absorption spectrum showed a significant change, increasing solvent polarity with a large shift of the lower energy band, while the other two low lying bands did not shift significantly. The study accurately described the solvatochromic shift of the lowest-energy band and analyzed the structure of the excited states in terms of the one-electron transition density matrix, which showed that the dominant excited state (associated with the first lower energy band) is characterized by a local excitation on the benzene ring with charge transfer character to the carbon conjugated segment.

Insight on the structural, electronic and optical properties of Zn, Ga-doped/dual-doped graphitic carbon nitride for visible-light applications

The density functional theory (DFT) was applied for the first time to study the doping and co-doping of Ga and Zn metals on graphitic carbon nitride (g-C3N4). The doping of these metal impurities into g-C3N4 leads to a significant decrease in the bandgap energy. Moreover, the co-doping leads to even lower bandgap energy than either individual Zn or Ga-doped g-C3N4. The theoretical electronic and optical properties including the density of state (DOS), energy levels of the frontier orbital, excited state lifetime, and molecular electrostatic potential of the doped and co-doped g-C3N4 support their application in UV–visible light-based technologies. The quantum mechanical parameters (energy band gap, binding energy, exciton energy, softness, hardness) and dipole moment exhibit higher values (ranging from 1.36 to 4.94 D) compared to the bare g-C3N4 (0.29 D), indicating better solubility in the water solvent. The time-dependent DFT (TD-DFT) calculations showed absorption maxima in between the UV–Vis region (309–878 nm). Additionally, charge transfer characteristics, transition density matrix (TDM), excited state lifetime and light harvesting efficiency (LHE) were investigated. Overall, these theoretical studies suggest that doped and co-doped g-C3N4 are excellent candidates for electronic semiconductor devices, light-emitting diodes (LEDs), solar cells, and photodetectors.

Impact of Structure, Coupling Scheme, and State of Interest on the Energy Transfer in CP29.

The Qy and Bx excitation energy transfer (EET) in the minor light-harvesting complex CP29 (LHCII B4.1) antenna complex of Pisum sativum was characterized using a computational approach. We applied Förster resonance energy transfer (FRET) and the transition density cube (TDC) method to estimate the Coulombic coupling, based on a combination of classical molecular dynamics and quantum mechanics/molecular mechanics calculations. Employing TDC instead of FRET mostly affects the EET between chlorophylls (Chls) and carotenoids (Crts), as expected due to the Crts being spatially more challenging for FRET. Only between Chls, effects are found to be small (about only 0.1 EET efficiency change when introducing TDC instead of FRET). Effects of structural sampling were found to be small, illustrated by a small average standard deviation for the Qy state coupling elements (FRET/TDC: 0.97/0.94 cm-1). Due to the higher flexibility of the Bx state, the corresponding deviations are larger (FRET/TDC between Chl-Chl pairs: 17.58/22.67 cm-1, between Crt-Chl pairs: 62.58/31.63 cm-1). In summary, it was found for the Q band that the coupling between Chls varies only slightly depending on FRET or TDC, resulting in a minute effect on EET acceptor preference. In contrast, the coupling in the B band spectral region is found to be more affected. Here, the S2 (1Bu) states of the spatially challenging Crts may act as acceptors in addition to the B states of the Chls. Depending on FRET or TDC, several Chls show different Chl-to-Crt couplings. Interestingly, the EET between Chls or Crts in the B band is found to often outcompete the corresponding decay processes. The individual efficiencies for B band EET to Crts vary however strongly with the chosen coupling scheme (e.g., up to 0.29/0.99 FRET/TDC efficiency for the Chl a604/neoxanthin pair). Thus, the choice of the coupling scheme must involve a consideration of the state of interest.

Structural modeling of 1,4 azaborine-based chromophores for organic solar cells using bracing units with benzothiophene-incorporated acceptors for exploration of photovoltaic behavior

Non-fullerene (NF) compounds are currently being studied for potential use in organicsolar cellsand sustainable energy sources. Herein, a series of NF acceptor chromophores (CMP1-CMP7) with 1,4 azaborine central unit was fabricated via structural modulation of CMPR through redistribution of benzothiophene-incorporated terminal acceptors. Various DFT investigations such as frontier molecular orbitals (FMOs), density of states (DOS), transition density matrix (TDM), binding energy (Eb), UV–Visible and electron hole analyses were completed at MPW1PW91/6-311G (d,p) level to analyze photovoltaic properties of designed chromophores. All the designed compounds had a maximum absorption wavelength (λmax) of 679.74–718.67 nm with reduced bandgap of 2.29–2.17 eV, as compared to CMPR chromophore (Egap = 2.32 eV and λmax = 666.40 nm). Moreover, all derivatives except CMP1 (0.46 eV) shownless Eb (0.44–0.46 eV) than CMPR (0.46 eV). These lower binding energies of CMP2-CMP7 allow rapidexcitation dissociationthan CMPR, leading to the production of free charge carriers that was also supplemented by DOS as well as TDM investigations. Additionally, open circuit voltage (Voc) investigation was executed relative to HOMOJ52Cl-LUMOacceptor, and all the designed chromophores displayed an analogous voltage value with that of CMPR. The GRP outcomes are correlated with the energy gap values and depicted higher softness values. Interestingly, CMP7 was proven to be the best optoelectronic material demonstrating auspicious photovoltaic properties including the smallest bandgap (2.16 eV), maximum λmax value (718.67 nm) in chloroform, lowest excitation energy (1.73 eV) and Eb value (0.44 eV). The results demonstrated that the end-capped modification with benzothiophene acceptors was proved to be an influential approach in acquiring desirable photovoltaic characteristics.

Formula omitted]-constrained implied transition densities

This paper presents a practical method of constructing an implied price surface and, more importantly, risk-neutral transition density functions from market option price data, which is the crucial building block of the local volatility surface. We preprocess the market data using the thin plate splines (TPS) in terms of the implied variances, which are the implied volatilities squares times the time to maturities. After prepossessing the market data, we build an implied price surface: cubic spline option price curves that satisfy no-arbitrage conditions. Furthermore, we extract the risk-neutral transition density functions with no extra cost. The extracted risk-neutral transition density functions accurately recover the market option prices.

Tunable Excitation Polarized Upconversion Luminescence and Reconfigurable Double Anti‐Counterfeiting from Er3+ Doped Single Nanorods

AbstractExcitation polarized upconversion luminescence (EPUL) from lanthanide ions has attracted considerable attention due to its wide applications in microfluidics, single particle tracking, security inks, and cell internal viscosity testing. However, controlling the degree of excitation polarization (DOEP) of the EPUL remains a significant challenge. Here, the modulation of the DOEP (from 0 to 0.5) of the EPUL from Er3+ doped single nanorods by changing the concentration of doped Er3+, Yb3+, or Mn2+ is systematically studied. By analyzing the lifetimes and disproportionate changes in luminescence intensities, it is found that optimizing Er3+, Yb3+, or Mn2+ concentration can reduce non‐radiative transition and population density in excited states, leading to the enhancement of the DOEP under a good alignment of transition dipoles. Furthermore, the possibility of anti‐counterfeiting based on such tunable EPUL is illustrated. Three kinds of fine patterns with a small size of 10 µm are realized by assembling the single nanorods accurately via optical tweezers. The patterns and their EPUL guarantee double protection for the feasibility of anti‐counterfeiting. The findings of this study offer insights into the EPUL from lanthanide ions and provide a microscale platform via the EPUL for the application of multidimensional information encoding and reconfigurable double anti‐counterfeiting.

A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores

The quantum chemical calculations are executed for a series of designed carbazole-based oligothiophene systems (CPTR1 and CPTD2-CPTD8) having D1-π1-D2-π2-A architecture. The effect of addition of π-linkers on designed architecture for the electronic and non-linear optical response was examined at M06/6-311G(d,p) level of theory. The frontier molecular orbitals (FMOs), density of states (DOS), natural population analysis (NPA), UV–Vis and transition density matrix (TDM) and non-linear optical (NLO) analyses were utilized in order to comprehend key electronic and non-linear optical response. All the designed molecules exhibited a lower energy gap (ELUMO-EHOMO) as 2.434–2.780 eV, as compared to the CPTR1 (2.875 eV). Among all the derivatives, CPTD8 exhibited the highest dipole polarizability 〈α〉 and second hyperpolarizability (γtot) as 2.946 × 10-22esu and 41.372 × 10-33esu, respectively. Dipole moment (µ) and first hyperpolarizability (βtot) of CPTD8 were found to be as 3.478 D and 118.886 × 10-29esu, correspondingly. The second hyperpolarizability (γtot) of CPTD8 was observed to be ∼6.4 ∼4.0 ∼2.5 ∼1.8 ∼1.4 ∼1.3 and ∼1.1 times higher in comparison to CPTR1 and CPTD2-CPTD7, respectively. It is concluded that carbazole-based oligothiophene might be used as a potential material in optoelectronic devices.

Exploration of charge transfer analysis and photovoltaics properties of A-D-A type non-fullerene phenazine based molecules to enhance the organic solar cell properties

To intensify the photovoltaic properties of organic solar cells, density functional theory (DFT) based computational techniques were implemented on six non-fullerene A-D-A type small molecules (N1–N6) modified from reference molecule (R) which consists of phenazine fused with 1,4- Dimethyl-4H-3,7-dithia-4-aza- cyclopenta [α] pentalene on both sides with one of its phenyl rings acting as the central donor unit, further attached with 2-(5,6-Difluoro-2-methylene-3-oxo-indan-1-ylidene)-malononitrile acceptor groups at terminal sites. All proposed compounds have a phenazine base modified with a variety of substituents at the terminals. Transition density matrix, density of states, frontier molecular orbitals, intramolecular charge transfer abilities and optoelectronic properties of these compounds were investigated using B3LYP/6-31G (d, p) and B3LYP/6-31G++ (d,p) level of theory. All six designed compounds exhibited a bathochromic sift in their λmax as compared to the R molecule. All designed molecules also have reduced band gap and smaller excitation energy than R. Among all, N6 exhibited highest λmax and lowest bandgap as compared to reference molecule indicating its promising photovoltaic properties. Decreased hole and electron reorganization energy in several of the suggested compounds is indicative of greater charge mobility in them. PTB7-Th donor was employed to calculate open circuit voltage of all investigated molecules. N1–N5 molecules had improved optoelectronic properties, significant probable power conversion efficiency as evident from their absorption aspects, high values of Voc, and fill factor, compared to R molecule. Designed A-D-A type NF based molecules make OSCs ideal for use in wearable devices, building-integrated photovoltaics and smart fabrics.

Elucidating modelling of C≡N-based carbazole-arylamine hole transporting materials for efficient organic and perovskite solar cells

Recently, the scientific community has shown great interest in hole transport materials (HTMs) to develop efficient and stable organic and perovskite solar cells. To boost the photovoltaic performance of these solar cell devices, scientists have been investigating the use of modified HTMs. In this study, we have developed a distinctive and proficient approach to building a better photovoltaic material by modifying the endcaps of the reference (MA). Specifically, we designed five new efficient HTMs (MA1-MA5) through molecular engineering on a terminal of reference molecule MA. Using density functional theory (DFT) and time-dependent-DFT methods, we theoretically characterized the key characteristics of these newly designed materials, including the orientation of frontier molecular orbitals (FMO), absorption maxima, the partial density of states (PDOS), binding energies, reorganization energy, transition density matrix, fill factor (FF), open-circuit voltages (Voc) and power conversion efficiencies (PCEs) for these materials. Our theoretical representations revealed that newly constructed materials (MA1-MA5) have a highly red-shifted absorption spectrum with lower binding energies and narrow energy gaps, making them ideal for charge shifting. Among these designed MA1-MA5 materials, the MA1 has the potential to produce as much as higher 23.24% PCE when it will be used in fabricating solar cell devices, whereas, the other designed materials MA2-MA4 has also very comparable and much higher PCE values than the refence molecule MA. These findings demonstrate our efficient designing approach to tune the photovoltaic and optoelectronic properties of the HTMs, and we recommend these engineered materials for the future developments of an efficient solar cell devices.

Local asymptotic normality for ergodic jump-diffusion processes via transition density approximation

We show local asymptotic normality (LAN) for a statistical model of discretely observed ergodic jump-diffusion processes, where the drift coefficient, diffusion coefficient, and jump structure are parametrized. Under the LAN property, we can discuss the asymptotic efficiency of regular estimators, and the quasi-maximum-likelihood and Bayes-type estimators proposed in Shimizu and Yoshida (Stat. Inference Stoch. Process. 9 (2006) 227–277) and Ogihara and Yoshida (Stat. Inference Stoch. Process. 14 (2011) 189–229) are shown to be asymptotically efficient in this model. Moreover, we can construct asymptotically uniformly most powerful tests for the parameters. Unlike with a model for diffusion processes, Aronson-type estimates of the transition density functions do not hold, which makes it difficult to prove LAN. Therefore, instead of Aronson-type estimates, we employ the idea of Theorem 1 in Jeganathan (Sankhyā Ser. A 44 (1982) 173–212) and use the L2 regularity condition. Moreover, we show that local asymptotic mixed normality of a statistical model is implied from that for a model generated by approximated transition density functions under suitable conditions. Together with density approximation by means of thresholding techniques, the LAN property for the jump-diffusion processes is proved.

Pathways from street network design to symptoms of depression among emerging adults in China

Streets comprise over 80% of all urban public space, while previous studies associated street network attributes with traffic and transport model choice, they did not examine network design in conjunction with symptoms of depression. This paper developed a path analysis model to examine the direct and indirect effects of street network designs on symptoms of depression among undergraduates. Road network density, road intersection density and public transit density were measured within 1 km buffers centered on university campuses. A survey that included the 9-item patient health questionnaire (PHQ9) addressed these effects and measured the incidence of symptoms of depression among a random sample of 22,060 Chinese undergraduates. After controlling for individual- and campus-level covariates, the results revealed that exposure to PM2.5, poor sleep quality and unhealthy dietary pattern (excluding transport-related physical activity) mediated the relationship between specific street network attributes and symptoms of depression. Higher road density was found to alleviate symptoms of depression by increasing exposure to PM2.5. Greater road connectivity tended to alleviate symptoms of depression by reducing exposure to PM2.5 but to exacerbate symptoms of depression by worsening sleep quality and increasing the incidence of unhealthy dietary patterns. Better access to public transit inclined to ameliorate symptoms of depression by improving sleep quality but to exacerbate symptoms by increasing PM2.5 exposure. These findings emphasize the need for strategies aimed at improving street network designs to include assessments of the aggregate effects on campus environs and the associated impacts on undergraduate mental health.

Isobaric single charge-exchange reactions using the Argonne V18 G-matrix folding model

The present study reports a systematic analysis of the cross section and analyzing power of the isobaric single charge-exchange (p,n) reactions at low energies (from 23 to 45 MeV) within the framework of the Lane model. For the latter, the G-matrix folding model with Argonne V18 nucleon-nucleon potential is used to treat the isospin dependence of not only the central but also the spin-orbit components of the in-medium nucleon-nucleon interaction. Results obtained show that the isospin-density dependence of the G-matrix with Argonne V18 interaction provides a good overall description of the cross section and analyzing power data of several isobaric single charge-exchange (p,n) reactions on different targets. This dependency should be, therefore, taken into account in future calculations with the G-matrix interaction. Our study also suggests that the neutron excess densities should be used, instead of the conventional isovector densities, to determine the transition densities in the charge-exchange (p,n) reactions on different targets, especially on those having a small number of neutron excess.

Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications

Non-Fullerene acceptors (NFAs) are attracting much attention from scientists worldwide for their potential use in organic solar cells (OSC). Herein, we developed C-shaped NFAs acceptors (FA1–FA10) by performing end-capped alteration on GL1. The structural-property relation and optoelectronic characteristics were examined theoretically. Furthermore, the impact of structural changes on the optoelectronic characteristics of FA1–FA10 molecules was investigated by using density functional theory (DFT), and time-dependent DFT. The photo-physical and optoelectronic features such as frontier molecular orbitals, electron–hole overlapping, excitation and binding energy, molecular electrostatic potential, the density of states, transition density matrix, open circuit voltage, and reorganization energies of hole and electron, of the designed materials have been simulated. Compared to GL1 (R), the developed materials displayed a red-shifted absorption (ranges 769.84–856.36[Formula: see text]nm), better electric-charge movement, lower binding (0.30[Formula: see text]eV), and excitation energies (1.28[Formula: see text]eV), and narrower bandgaps (ranges 1.59–1.79[Formula: see text]eV), respectively. Therefore, we suggest these to synthetic researchers for the future development of efficient OSCs.

Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach

A series of hydrazinyl thiazol-4-one based scaffolds (EBHT1-ETHT5) had been prepared through condensation process of substituted thiosemicarbazone with ethyl bromoacetate and sodium acetate. The structure confirmation of formed compounds was done through several spectroscopic methods. Beside synthesis, quantum chemical investigations were executed at MPW1PW91/6-311G(d,p) functional to explore nonlinearity of EBHT1-ETHT5. At first, the structures of prepared chromophores were optimized to get true minima geometries. These optimized geometries were further utilized to carry out the natural bond orbitals (NBO), transition density matrix (TDMx), UV-Vis analysis, density of states (DOS), and nonlinear optic (NLO) characteristics. A minimum Egap (4.433 eV) was achieved in EBHT1 with wider absorption spectrum (λ max= 339 nm) than that of other yielded compounds. A significant charge transference is seen with in molecules through DOS and TDM findings. The GRPs findings explored that all the afore-said chromophores had higher value of global hardness (η = 4.433–4.657 eV) along with lower softness (σ = 0.432–0.277 eV). Significant NLO results were obtained for prepared chromophores as compared to reference urea chromophore. These organic chromophores can be considered as potential candidates in NLO-based applications.

Computation of VaR for portfolios in intensity models

ABSTRACT In this article, we calculate the value-at-risk (VaR) for large portfolios in intensity models, where the idiosyncratic and systematic risk exposures as well as the impact of past default losses are subsumed into the intensity processes. The adopted method is based on the theory of saddlepoint approximation for continuous-time Markov processes whose transition densities and distribution functions can be approximated in closed forms. A simple example with theoretical and numerical results is presented in the end.

In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells

AbstractOrganic solar cells (OSCs) have grabbed the attention of researchers due to good power conversion efficiency, low cost, and ability to compensate for light deficit. The aim of the present research work is to increase the efficiency of previously synthesized reference (R) molecule 2,2′‐((2Z,2′Z)‐(((4,4′‐dimethyl‐[2,2′‐bithiazole]‐5,5′‐diyl)bis(4‐(2‐butyloctyl)thiophene‐5,2‐diyl))bis (methaneylylidene))bis(5,6‐dichloro‐3‐oxo‐2,3‐dihydro‐1H‐indene‐2,1‐diylidene))dimalononitrile by improving its photovoltaic properties via end cap engineering. Five new acceptors, namely, E1, E2, E3, E4, and E5, are used to substitute the end group of reference molecule. Several parameters have been analyzed using density functional theory including the absorption maxima, charge transfer analysis, frontier molecular orbital (FMO), open circuit voltage (Voc), density of states (DOS), photochemical characteristics, transition density matrix (TDM), and the electron‐hole reorganization energies to evaluate the efficiency of specially engineered molecules. All the engineered molecules (D1‐D5) had smaller energy gap (4.50–4.71 eV) compared with reference (4.75 eV) and absorption maxima in the range of 443.37–482.67 nm in solvent phase due to end‐cap acceptor modification. Fabricated molecules (D1‐D5) showed smaller electron reorganizational energy values (0.18–0.27 eV) and Voc ranging from 1.94 to 2.40 eV. Designed molecule D3 being an acceptor when blended with donor polymer (PTB7‐Th) portrayed highest charge transfer capability owing to its smallest energy gap (4.50 eV) among all the engineered molecules. D5 molecule exhibits higher Voc (2.40 eV), greater LHE (0.9988), and superior result of fill factor (94.15%) as compared with R, which leads to improve the efficiency of OSCs. Theoretical findings illustrated the superior behavior of all the designed molecules making them suitable aspirants to construct efficient OSC devices.