Hole Energy Research Articles

First example of vinylbenzene based small photovoltaic molecules: Towards the development of efficient D-π-A configured optoelectronic materials for bulk heterojunction solar cells

Making contribution to the development of novel photovoltaic materials for solar cell applications, we rationally developed six novel vinylbenzene based planar donor-π-acceptor (D-π-A) compounds. Optoelectronic properties of developed molecules are determined using frontier molecular orbital (FMO), UV–Visible, density of state (DOS), transition density matrix (TDM) heat map, open circuit voltage (Voc), binding energies (E b ), reorganization energy of electron ( λ e ), hole ( λ h ), charge transfer analysis and compared with reference DVB-T-ID. Donor group modifications effectively contributed to augment photovoltaic features in all developed compounds. Developed molecules are found with reduced energy gap (2.566–1.805 eV), broaden absorption wavelength (548.09–800.36 nm) and small transition energy (2.262–1.549 eV) as compared to reference DVB-T-ID values 2.819 eV, 492.84 nm and 2.515 eV respectively. The developed molecules have proficient hole and electron transfer mobilities and can serve as best candidate when blended with PC 61 BM film. Optoelectronic features of all developed molecules especially D5 is ascertained eye-catching as compared to DVB-T-ID , hence recommended for future solar cell applications. • Six vinylbenzene based planar D-π-A photovoltaic compounds are designed by donor group modifications. • The optoelectronic properties were studied in detail using DFT and TDDFT calculations. • FMO, UV–Visible, DOS, ODOS, TDM, Voc, reorganization energy of electron and hole, binding energy and charge transfer analysis are performed. • All vinylbenzene based investigated molecules exhibited remarkable optoelectronic properties. • Investigated molecules are recommended for future solar cell applications.

Schwarzschild Sphere and Nastasenko Hole, Justification of their Structure and basic Parameters

At the present time, black holes are reduced to the parameters of the Schwarzschild sphere. It is shown that Schwarzschild determined only half of the mass and energy of a black hole, and its spherical shape makes it difficult to interact with the external environment. The elimination of this drawback is the main goal of this work, and the substantiation of the shape, structure and parameters of black holes on the basis of the strict laws of the material world is its scientific novelty. The Methods of Research: Used in the work are based on deduction and induction, as well as on the application of reliable laws of physics and the general principles of the theory of knowledge. Work Results: It is proposed to replace the Schwarzschild sphere at the quantum level of the material world with a hole-die, which consists of 2 layers of hexagonal prisms of circular space quanta, formed from 6 regular trihedral prisms of elementary space quanta. The length of all their faces is λG = 4.05125∙10-35m and is equal to the wavelength of the gravitational field forming this hole. Its energy and mass are added to the energy E = mc2 due to the rotation of the gravitational field in it. The connection between the hole-die and the black and white holes, which change radially to the quantum λG in concentric columns, is justified. Conclusions: Strict calculated dependences are found and numerical values are obtained on their basis, which confirm the new parameters of black holes.

Optoelectronic Neural Interfaces Based on Quantum Dots.

Optoelectronic modulation of neural activity is an emerging field for the investigation of neural circuits and the development of neural therapeutics. Among a wide variety of nanomaterials, colloidal quantum dots provide unique optoelectronic features for neural interfaces such as sensitive tuning of electron and hole energy levels via the quantum confinement effect, controlling the carrier localization via band alignment, and engineering the surface by shell growth and ligand engineering. Even though colloidal quantum dots have been frontier nanomaterials for solar energy harvesting and lighting, their application to optoelectronic neural interfaces has remained below their significant potential. However, this potential has recently gained attention with the rise of bioelectronic medicine. In this review, we unravel the fundamentals of quantum-dot-based optoelectronic biointerfaces and discuss their neuromodulation mechanisms starting from the quantum dot level up to electrode–electrolyte interactions and stimulation of neurons with their physiological pathways. We conclude the review by proposing new strategies and possible perspectives toward nanodevices for the optoelectronic stimulation of neural tissue by utilizing the exceptional nanoscale properties of colloidal quantum dots.

Excitations in a superconducting Coulombic energy gap

Cooper pairing and Coulomb repulsion are antagonists, producing distinct energy gaps in superconductors and Mott insulators. When a superconductor exchanges unpaired electrons with a quantum dot, its gap is populated by a pair of electron–hole symmetric Yu-Shiba-Rusinov excitations between doublet and singlet many-body states. The fate of these excitations in the presence of a strong Coulomb repulsion in the superconductor is unknown, but of importance in applications such as topological superconducting qubits and multi-channel impurity models. Here we couple a quantum dot to a superconducting island with a tunable Coulomb repulsion. We show that a strong Coulomb repulsion changes the singlet many-body state into a two-body state. It also breaks the electron–hole energy symmetry of the excitations, which thereby lose their Yu-Shiba-Rusinov character.

Energy consumption and economic modelling of performance measures in machining of wire arc additively manufactured Inconel-625

Wire Arc Additive Manufacturing has the potential to form net near shaped products ranging from medium to large scale without any complicated equipment. However, dimensional tolerance and accuracy are very difficult to achieve in WAAM process due to high deposition rate (1–10 kg/h). Hence, the post processing in terms of machining is required to meet the functional requirements in various industrial applications. So far, no literature has been found which demonstrates the combined study of fabrication, machinability and cost analysis of AM-ed part and its comparison with its wrought counterpart. This novel experimental research work compares the machining performance of AM-ed IN625 alloy with its wrought part during drilling, based on the hole quality, tool wear, cutting forces, power & energy consumption parameters under dry and flood cooling conditions. Cost analysis has been carried out for various costs associated with the machining process. Poor machinability of AM-ed part, i.e., high values of torque (500% in dry and 50.98% in flood condition) & thrust force (44.37% in dry and 21.28% in flood condition), increased power consumption (35% in dry and 37% in flood condition) and poor hole-quality (130% in dry and 141% flood condition for CIRE), as compared to wrought part is detected after analysis of experimental results.

Laser Control of Electronic Exchange Interaction within a Molecule.

Electronic interactions play a fundamental role in atoms, molecular structure and reactivity. We introduce a general concept to control the effective electronic exchange interaction with intense laser fields via coupling to excited states. As an experimental proof of principle, we study the SF_{6} molecule using a combination of soft x-ray and infrared (IR) laser pulses. Increasing the IR intensity increases the effective exchange energy of the core hole with the excited electron by 50%, as observed by a characteristic spin-orbit branching ratio change. This work demonstrates altering electronic interactions by targeting many-particle quantum properties.

Manifestations of strong electron correlation in polyacene: Fundamental gap, density of states, and photoconductivity

The quasi-particle (QP) bands of polyacene (PAC) – an infinite linear chain of fused benzene rings – are reconstructed from the QP spectra of oligoacenes (OACs) with N ∈ [ 5 , 30 ] ( N is the number of fused rings) obtained using a computational methodology capable of incorporating the effect of strong non-dynamic electron correlation into the computation of the QP (electrons and holes) energy levels. As the result of mixing with the doubly excited electronic configuration, the fundamental gap in the ground electronic state of PAC widens to ca. 1.8 – 2.2 eV depending on the density functional employed. In the excited singlet electronic state, the band gap closes; thus, leading to photoconductivity of PAC, as well as longer ( N ≳ 9 ) OACs. The calculated optical gap of OACs converges to a finite value of ca. 1 eV in a reasonable agreement with the experiment. The experimentally observed sudden opening of the transmission gap in scanning tunneling spectroscopy of dodecacene ( N = 12) is explained by the effect of strong correlation, which shifts the first maxima of the density of states of the ground and excited states towards larger electron binding energies.

Effects of hole transport and energy barrier on the width of the exciton formation zone in organic light-emitting diodes

Phosphorescent organic light-emitting diodes (OLEDs) have been fabricated based on MoO[Formula: see text]-doped [Formula: see text],[Formula: see text]-bis-(1-naphthyl)-diphenyl-1,1[Formula: see text] -biphenyl-4,4[Formula: see text]-diamine (NPB:MoO[Formula: see text] and 4,4[Formula: see text]-[Formula: see text],[Formula: see text]-dicarbazole-biphenyl (CBP:MoO[Formula: see text]. The device using 20 nm NPB:MoO3/10 nm CBP:MoO3 shows increased width of the exciton formation zone and thereby relieved efficiency roll-off than the one using 30 nm CBP:MoO3. This is mostly because the NPB:MoO3/CBP:MoO3 reduces the transit time for holes from anodes to emissive layers than the CBP:MoO3, as a result of the higher hole mobility of NPB:MoO3 than that of CBP:MoO3. Although the energy barrier from NPB:MoO3 to CBP:MoO3 markedly affects the current density versus voltage characteristics of a device, it barely alters the width of the exciton formation zone. This is ascribed to the instantaneous passage of holes through the interfacial barrier, regardless of its magnitude, thereby offering little effect on the transit time for holes from the anode to the emissive layer. The current research provides novel insight into the working mechanism of OLED, hopefully pushing forward OLED technology towards high-luminance applications.

Structurally modified V2O5 based extrinsic pseudocapacitor

Rapidly changing demand on energy storage systems makes it essential to redesign the device architecture and materials required to fabricate the devices. It is crucial to introduce capacitive behaviour in a conventional energy storage device (batteries) to improve the lifetime and power efficiency of the hole energy storage system. The charge storing nature of electrode material primarily depends on particle size, grain size, the electrode’s chemical structure, and effective diffusion lengths for electrolytes within the electrode. Here V2O5 based Li-ion battery electrode is transformed into a Li-ion pseudocapacitive electrode by structural modifications. The modified structures are achieved by optimizing reaction pressure to obtain larger, medium and smaller V2O5 particles (namely, V2O5-L, V2O5-M and V2O5-S). As a result, the plateau regions in galvanostatic charge–discharge plots and highly intense redox peaks in the CV plots of V2O5-L get flattened for V2O5-S. Also, the lucrative improvement in rate capabilities and stability for V2O5-S indicates induced pseudocapacitance in V2O5. Some devices are fabricated with the extrinsic pseudocapacitive material (V2O5-S), providing 4.36 mWh cm−3 volumetric energy density with 125 mW cm−3 volumetric power density. The device retains around 95% of its initial capacitance after 10k cycles and holds up to 63% after 25k stability cycles.

Depicting the role of end-capped acceptors to amplify the photovoltaic properties of benzothiadiazole core-based molecules for high-performance organic solar cell applications

In this study, the intention to improve the efficiency of OSCs, five molecules of A2-D-A1-D-A2 have been designed. Optoelectronic properties of all the investigated molecules are analyzed computationally by employing the DFT method with CAM-B3LYP functional at a 6-31G (d, p) basis set. By introducing acceptor groups to the terminal ends, it has been noticed that all the optoelectronic parameters of designed molecules have improved to a considerable extent when compared with the reference molecule, e.g., absorption properties, exciton mobility, molecular electrostatic potential (MEP), HOMO-LUMO band gap, light-harvesting efficiency (LHE), etc. Amongst all the designed molecules, T3 possesses the maximum absorption (λmax = 541 nm) with the smallest bandgap (4.21 eV), least excitation and binding energy i.e., (Ex = 2.29 eV) and (1.92 eV) respectively, as well as the smallest interaction coefficient (0.5877). While, T2 molecule has the maximum oscillator strength f = (3.51) with the most efficient light-harvesting efficiency (LHE = 0.9996). T1 with the least hole (λh = 0.01594) and electron (λe = 0.01723) reorganization energy values possesses better hole as well as electron mobility when compared with all other designed molecules. VOC is calculated by making a complex of investigated acceptor molecules with PTB7-Th donor molecules and the values obtained range from 2.27 to 3.22 eV. Additionally, the T4 molecule has a maximum open-circuit voltage (VOC) of 2.69 eV, VOC is directly related to the normalized VOC and FF so, T4 also possesses proficient results for both (normalized VOC = 104.0538 eV and FF = 0.9462). These results illustrate that the introduction of new acceptor groups to small molecules is worthwhile for organic solar cells (OSCs).

Molecular Insight into Efficient Charge Generation in Low-Driving-Force Nonfullerene Organic Solar Cells.

ConspectusFor organic solar cells (OSCs), charge generation at the donor/acceptor interfaces is regarded as a two-step process: driven by the interfacial energy offsets, the excitons produced by light absorption are first dissociated into the charge-transfer (CT) states, and then the CT states are further separated into free charge carriers of holes and electrons by overcoming their Coulomb attraction. Meanwhile, the CT states can recombine through radiative and nonradiative decay. Owing to the emergence of narrow-band-gap A-D-A small-molecule acceptors, nonfullerene (NF) OSCs have developed rapidly in recent years and the power conversion efficiencies (PCEs) surpass 18% now. The great achievement can be attributed to the high-yield charge generation under low exciton dissociation (ED) driving forces, which ensures both high photocurrent and small voltage loss. However, it is traditionally believed that a considerable driving force (e.g., at least 0.3 eV in fullerene-based OSCs) is essential to provide excess energy for the CT states to achieve efficient charge separation (CS). Therefore, a fundamental question open to the community is how the excitons split into free charge carriers so efficiently under low driving forces in the state-of-the-art NF OSCs.In this Account, we summarize our recent theoretical advances on the charge generation mechanisms in the low-driving-force NF OSCs. First, the A-D-A acceptors are found to dock with the D-A copolymer or A-D-A small-molecule donors mainly via local π-π interaction between their electron-withdrawing units, and such interfacial geometries can provide sufficient electronic couplings, thus ensuring fast ED. Second, the polarization energies of holes and electrons are enhanced during CS, which is beneficial to reduce the CS energy barrier and even leads to barrierless CS in the OSCs based on fluorinated A-D-A acceptors. Moreover, the exciton binding energies (Eb) are substantially decreased by the strong polarization of charge carriers for the A-D-A acceptors; especially for the Y6 system with three-dimensional molecular packing structures, the remarkable small Eb can enable direct photogeneration of free charge carriers. Accordingly, the excess energy becomes unnecessary for CS in the state-of-the-art NF OSCs. Third, to simultaneously decrease the driving force and suppress charge recombination via the triplet channel, it is imperative to reduce the singlet-triplet energy difference (ΔEST) of the narrow-band-gap A-D-A acceptors. Importantly, the intermolecular end-group π-π stacking is demonstrated to effectively decrease the ΔEST while keeping strong light absorption. Finally, hybridization of the CT states with local excitation can be induced by small interfacial energy offset. Such hybridization will result in direct population of thermalized CT states upon light absorption and a significant increase of luminescence quantum efficiency, which is beneficial to concurrently promote CS and reduce nonradiative voltage loss. We hope this Account contributes to the molecular understanding of the mechanisms of efficient charge generation with low driving forces and would be helpful for further improving the performance of organic photovoltaics in the future.

Magnetic reconnection and energy extraction from a spinning black hole with broken Lorentz symmetry

In the Penrose process and the Blandford-Znajek mechanism, the rotational energy of a black hole (BH) is extracted via particle fission and magnetic tension, respectively. Recently, inspired by a fundamental trait in plasma astrophysics known as magnetic reconnection (MR), a new energy extraction mechanism based on the fast reconnection of the magnetic field lines inside the ergosphere has been proposed by Comisso and Asenjo. In this paper, we investigate energy extraction caused by MR in the ergosphere of a rapidly spinning BH with broken Lorentz symmetry by a background bumblebee vector field. The desired rotating BH solution differentiates from the standard Kerr BH via the Lorentz symmetry breaking (LSB) parameter $l$, which comes from nonminimal coupling between the bumblebee field with nonzero vacuum expectation value and gravity. We find that incorporating $l<0$ in the background is in the interest of the energy extraction via MR for the fast-spinning BH surrounded by the plasma with weak magnetization, below what is expected from the scenario by Comisso and Asenjo. Our analysis robustly indicates that the power of energy extraction and efficiency of the plasma energization process through fast MR is more efficient than the Comisso-Asenjo solution, provided that the LSB parameter is negative, $l<0$. Compared to the Blandford-Znajek mechanism arising from the underlying background, we also show that MR is a more efficient energy extraction mechanism if $l<0$.

One-Pot Ethyl Acetate Production from Ethanol Photooxidation on Rutile TiO2(110): Strong Photon Energy Dependence.

Ethyl acetate (EA) production from sequential ethanol (EtOH) photooxidation on a rutile(R)-TiO2(110) surface has been investigated by the temperature-programmed desorption (TPD) method at 355 and 266 nm. Significant EA product is detected under 266 nm irradiation, which is most likely to be formed via cross-coupling of primary dissociation products, aldehyde (CH3CHO) and ethoxy groups. On the contrary, EA formation at 355 nm is negligible. In addition, the initial rate of EA formation from EtOH at 266 nm is nearly 2 orders of magnitude faster than that at 355 nm. Quantitative analysis suggests that EA formation from sequential EtOH photooxidation on R-TiO2(110) is strongly dependent on photon energy or the energy of hot holes. This experimental result raises doubt about the traditional photocatalysis model on TiO2 where charge carriers relax to their respective band edges prior to charge transfer to adsorbates during the photocatalytic process, leading to no dependence on photon energy in TiO2 photocatalysis.

Microencapsulated phase change materials: Facile preparation and application in building energy conservation

An experimental thermal storage gypsum-matrix model with performance of low density and thermal energy conservation was produced by the incorporation of traditional buildings materials and microencapsulated phase change materials. Here, the microencapsulated phase change materials (PCM@CMC-CS) were designed and synthesized based on the paraffin wax, chitosan (CS) and carboxymethyl cellulose (CMC), paraffin wax was used as PCM to store and release latent heat through solid-liquid phase change, CS and CMC were rapidly combined together to form the shell of capsules through electrostatic interaction between groups in order to prevent the leakage of melted PCM. They were added directly in hydrogel form at the mixing stage of gypsum-matrix model production, the presence of water and PCMs in the hydrogel particles would be play an important role on the holes structure and energy storage performance of model respectively. The chemical structure, thermal properties and morphology of PCM@CMC-CS were characterized by fourier transform infrared spectroscopy (FT-IR), differential scanning calorimeter (DSC) and scanning electron microscope (SEM), finding that raw materials CS and CMC were well combined together to form a complete sphere, encapsulating the paraffin wax. The maximum phase change enthalpy and phase change temperature of sample was about 110 J/g and 57 °C. The results of the application experiment of the gypsum-matrix models with the prepared PCM@CMC-CS 2 showed that they had an improved capacity of thermal inertia as well as lower inner temperatures when compared with conventional gypsum models without PCMs. The maximum temperature inside the gypsum-matrix model containing PCM@CMC-CS 2 hydrogels particles was only 63 °C, far below that of pure gypsum-matrix model prepared with nothing. At the same time, PCM@CMC-CS 2 particles also played a very important role in the experiment of photothermal conversion. This work not only introduced an interesting way to prepare PCM composites with the characteristic of simple, low cost, safe, and environmentally friendly, and further extended the potential of PCM composites in the application of building energy efficiency, but also lay the experimental foundation for the development of more high performance thermal energy conservation gypsum boards.

The irreducible mass of Christodoulou–Ruffini–Hawking mass formula

We reveal three new discoveries in black hole physics previously unexplored in the Hawking era. These results are based on the remarkable 1971 discovery of the irreducible mass of the black hole by Christodoulou and Ruffini, and subsequently confirmed by Hawking. (1) The Horizon Mass Theorem states that the mass at the event horizon of any black hole — neutral, charged, or rotating — is always twice its irreducible mass observed at infinity. (2) The External Energy Theorem asserts that the rotational energy of a Kerr black hole exists completely outside the horizon. This is due to the fact that the irreducible mass does not contain rotational energy. (3) The Moment of Inertia Theorem shows that every black hole has a moment of inertia. When the rotation stops, the irreducible mass of a Kerr black hole becomes the moment of inertia of a Schwarzschild black hole. This is recognized as the rotational equivalent of the rest mass of a moving body in relativity. Thus after 50 years, the irreducible mass has gained a new and profound significance. No longer is it a limiting value in rotation, it determines black hole dynamics and structure. What is believed to be a black hole is a mechanical body with an extended structure. Astrophysical black holes are likely to be massive compact objects from which light cannot escape.

Novel Star‐Shaped Benzotriindole‐Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High‐Performance Organic Solar Cells

The development of novel photovoltaic materials for solar cell applications is a fascinating area of current research. Star‐shaped materials with promising photovoltaic features have attracted scientists for boosting the progress of organic solar cells (OSCs). Herein, seven novel star‐shaped molecules (DA1‐DA7) are developed quantum chemically from the experimentally synthesized BTI(2 T‐DCV‐Hex)3 molecule. The open‐circuit voltage (Voc), transition density matrix heat maps, density of state (DOS), overlap DOS, frontier molecular orbital, UV−visible, binding energy (Eb), hole (λh) and electron (λe) reorganizational energy, and highest occupied molecular orbital (HOMO)donor−lowest unoccupied molecular orbital (LUMO)PC61BM charge transfer analysis are performed to explore the optoelectronic properties. Newly developed molecules exhibit promising optoelectronic features with reduced energy gap (2.43−1.97 eV), transition energy (1.89−1.45 eV), λe (0.00149328−0.00101405 Eh), λh (0.0066471−0.0028843 Eh), broadened λmax (655−856 nm), and high Voc (2.07−1.65 V), as compared with reference BTI(2 T‐DCV‐Hex)3 values 2.82 eV, 2.28 eV, 0.00176501 Eh, 0.0060877 Eh, and 544 nm, 1.65 V, respectively. The developed molecules have proficient hole and electron transfer mobilities and can serve as best candidates when blended with PC61BM film. These eye‐catching results recommend the novel star‐shaped compounds for future development of high‐performance OSCs.

Internal Energy, Enthalpy and Gibb's Free Energy of Spinning Black Hole in Active Galactic Nuclei

The present paper gives a model for the change in the internal energy and enthalpy (Mahto et al., 2016) and reviews it to propose a model for change in Gibb's free energy of the Reissnner-Nordstrom black hole. This also calculates their values in AGN concluding that the enthalpy and internal energy has the same values and they are just double to that of Gibb's free energy for the same mass.

A Novel Bivo4/P3ht Photoanode for Highly Efficient Water Oxidation and its Hole Energy Offset Effect with Cupc Derivative

A Novel Bivo4/P3ht Photoanode for Highly Efficient Water Oxidation and its Hole Energy Offset Effect with Cupc Derivative

In silico modelling of acceptor materials by End-capped and π-linker modifications for High-Performance organic solar Cells: Estimated PCE > 18%

Efficient acceptor materials are of great importance in improving the performance of organic solar cells. Electron transport materials play a crucial role in improving the power conversion efficiency (PCE) of photovoltaic devices. In recent years, great efforts have been made to develop new acceptor materials that can be used in organic solar cells (OSCs). Previous reports have shown the high efficiency of CH1007 as an acceptor material in OSCs application. In this study, we used CH1007 as a reference molecule (R) and developed four new acceptor materials (CF1-CF4) derived from CH1007 based on the tuning of the end-capped and π-linker units within the conjugated framework. Density functional theory calculations (DFT) were performed to determine the structural, optoelectronic, and charge transfer properties of the developed materials. CF1-CF4 exhibited narrow band gaps with a redshift of the absorption maxima compared to R, which will lead to an improvement in the PCE of OSC. Low reorganization energies of holes and electrons were determined for the designed molecules compared to the reference molecule, indicating high charge carrier transport within these molecules. Transition density matrix (TDM) analysis revealed the movement of electron density from the core block to the acceptor moieties via π-linkages. The photovoltaic parameters were investigated and we found a relevant open-circuit voltage (Voc) for the designed molecules. A mixing study was performed for PTB7-Th: CF3, which gave interesting results. Based on the founding results and comparison with R, we found that the designed molecules are promising materials that can be used as acceptors for high-efficiency OSCs.

End-capped modification of dithienosilole based small donor molecules for high performance organic solar cells using DFT approach

Considering the worth of molecular designing, A-D-A type four small donor (SM1-SM4) photoactive materials comprised of DTS core, substituted with push-pull acceptors at terminal sites linked through bithiophene units were investigated. In present project, detailed theoretical consideration under DFT and TD-DFT methods (CAM functional/basis set 6-31G) was given-to explore wavelength dependent (absorption maxima, first excitation energy, light harvesting efficiency), electronic (FMO, DOS, TDM), reactivity (IP, EA, MEP), and charge transfer parameters (Voc, FF) of selected molecules (SM1-SM4) in systematic way. All novel molecules revealed broadening of absorption maxima and lessening of band gaps comparative to absorption coefficient and energy difference between HOMO/LUMO of RM due to electron pulling nature of acceptor groups. Greater dipole moment of all designed chromophores in excited state suggests their good solubility in solvent medium (chloroform) as compared to gaseous medium. Furthermore, charge transfer dynamics in terms of internal hole and electron reorganization energies give lower values which indicate higher transfer abilities for SM2 and SM1 respectively. Excellent output results for modelled molecules interpreted through open circuit voltage (with PC61BM) and fill factor, predict rise in PCE value than already reported molecule. Out of class, SM4 molecule emerged as an ideal photovoltaic material on account of better optical properties, easy electronic transitions, enhanced chemical reactivity, fast charge conductivity, and high estimated PCE. Eventually, these encouraging results favors the structural modeling of small molecules achieved through effective combination of end-capped moieties. We look forward that this entire work may provide strong theoretical guidelines, aids in designing and amplifying the optoelectronic features of proposed frameworks on vast scale than reference.