Electron Affinity Research Articles

Fabrication of In2S3 and In–Ga–S Thin Films via Atmosphere‐Controlled Fine‐Channel Mist Chemical Vapor Deposition

In the field of thin‐film solar cells, there is a growing need for cadmium‐free buffer layers and fabrication techniques that are both cost‐effective and environmentally friendly. In this study, the deposition of In2S3 and In–Ga–S thin films as alternative buffer layer materials in thin‐film solar cells, using mist chemical vapor deposition (CVD) at atmospheric pressure, is focused on. Indium diethyldithiocarbamate (DTC) and gallium DTC dissolved in dehydrated tetrahydrofuran are used as precursors. The deposited In2S3 demonstrates a wider direct bandgap (Eg‐dir ≈ 2.7 eV) than CdS, showing a potential for reducing parasitic absorption. Introducing a certain amount of gallium into In2S3 induces structural changes, resulting in a wider bandgap material. This bandgap widening primarily lowers electron affinity, making it beneficial for absorber materials with wider bandgap energies. Overall, the In2S3 and In–Ga–S thin films deposited via mist CVD exhibit preferable properties as alternatives to the CdS buffer layer. Moreover, the deposition technique proposed in this study can be adapted for the nonvacuum and cost‐effective deposition of other sulfide materials.

Synthesis, modeling, bioactivity, docking, binding energy analysis of new effective piperazine derivatives as effective drug candidates for treatment of Parkinson’s disease

In this study, density functional theory (DFT) calculations were initially conducted to explore the molecular structure, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), LUMO-HOMO energies, as well as the excited states of new piperazine derivatives using the CAM-B3LYP/Def2TZV level of theory. Detailed quantum molecular descriptors for the compounds, including ionization potential (IP), electron affinities (EA), hardness (η), softness (S), electronegativity (μ), electrophilic index (ω), electron-donating power (ω−), electron accepting power (ω+), and energy gap (Eg), were calculated. The chemical properties and bioactivity of these compounds, such as molecular weight, lipophilicity, number of hydrogen bond (HB) donors and acceptors, molar refractivity, polarity, solubility, flexibility and saturation, were also investigated. Subsequently, a molecular docking study was performed to identify effective compounds that could act as strong inhibitors against Parkinson’s Disease. The Michaelis-Menten constant (Km) was determined using the CAM-B3LYP/Def2TZV level of theory. The binding energy between the protein with ID:5CGJ and the organic compounds demonstrated excellent binding affinity. Therefore, the structures: 4-(4-methylpiperazin-1-yl)-4-oxo-N-(4-sulfamoylphenyl)butanamide (21), N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-4-(morpholinomethyl) benzamide (22), cаn bе usеd for potential application аgаinst Parkinson’s Disease.

The first principle calculations of band offsets among Cs2(Ti, Zr, Hf)X6 double halide perovskites

This study investigates the band offsets among Cs2(Ti, Zr, Hf)X6 double halide perovskites. Valence band offsets (VBO) and conduction band offsets (CBO) were calculated using density functional theory (DFT) with the Perdew–Burke-Ernzerhof (PBE) functional and the hybrid Heyd–Scuseria–Ernzerhof (HSE) functional, employing the supercell technique. This technique offers greater accuracy and reliability by explicitly calculating the potential differences at the interface. A critical factor influencing the results is the contribution of the dipole potential (VD), which induces shifts in the VBO and CBO by approximately 0.2 to 0.6 eV relative to values predicted by the electron affinity rule. This discrepancy arises from the inclusion of interface-specific effects, such as charge redistribution and polarization. Additionally, the findings indicate that the energy band alignments among these compounds are type-I within the same group of halides, with nearly identical lattice constants for Zr- and Hf-based compounds due to their similar ionic radii. These results provide valuable insights for the design of heterostructures in electronic applications and highlight the potential of Cs2(Ti, Zr, Hf)X6 compounds as efficient materials for solar cells, light-emitting diodes, and photodetectors.

Molecular insights into 5-hydroxymethylfurfural: a computational, spectroscopic, and docking investigation

The quantum chemical properties of 5-hydroxymethylfurfural were investigated using Density Functional Theory alongside vibrational spectroscopy. Key outcomes included optimizing molecular structure, vibrational frequencies, and various molecular parameters. By comparing DFT results with experimental infrared spectra, molecular motion was clarified. Reactive sites were identified through Molecular Electrostatic Potential and Fukui function analyses. Hirshfeld surface analysis revealed insights into the crystal structure’s intermolecular interactions and hydrogen bonding. Time-dependent Density Functional Theory combined with the Polarizable Continuum Model provided Ultraviolet spectra, highlighting charge transfer between the highest occupied and lowest unoccupied molecular orbitals. The compound’s electronegativity (4.7239) and electron affinity were assessed. Biological studies, including drug-likeness evaluations and molecular docking, also demonstrated potential physiological benefits, mainly through the compound’s low binding energy. A 100-nanosecond molecular dynamics simulation of the 5-HMF-4LB4 complex revealed its stability and dynamic behavior through analyses of Root Mean Square Deviation, Root Mean Square Fluctuation, hydrogen bonding, Solvent Accessible Surface Area, and radius of gyration.

Performance optimization of FASnI3 based perovskite solar cell through SCAPS-1D simulation

The article provides a detailed look at the fabrication of a high-performance structure for FASnI3-based perovskite solar cells (PSCs). The FTO/CeO2/FASnI3/CuI/Au structure is designed using the Solar Cell Capacitance Simulator in One Dimension (SCAPS-1D) to investigate the fabricated PSC's performance. This investigation's main objective is to improve PSCs performance by using non-traditional Hole transport layer (HTL) and Electron transport layer (ETL) materials, such as CeO2 and CuI, which have both been the subject of limited research. Moreover, the investigation seeks to determine the impact of several perovskite layer characteristics, including bandgap (Eg), electron affinity (χ), acceptor density (NA), thickness (t), and defect density (Nt). Additionally, this study also investigates the effect of various back contact work functions. Significant improvements in solar cell parameters, such as power conversion efficiency (PCE) from 22.06% to 24.87% and current density (Jsc) from 26.0274 to 30.675 mA/cm2, were observed by optimizing the device's parameters. In contrast, the fill factor (FF) and open circuit voltage (Voc) decreased their values from 86.13% to 87.10% and 0.9843 to 0.9308 V, respectively. These findings show that our designed solar cell structure performs better than those with conventionally used HTLs and ETLs. Consequently, this study highlights the potential benefits of lead-free PSCs and presents fresh opportunities for their development and use in various solar applications.

Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions.

This study addresses the development of sustainable pyridinium ionic liquids (ILs) because of their potential applications in agriculture and pharmaceuticals. Pyridinium-based ILs are known for their low melting points, high thermal stability, and moderate solvation properties. We synthesized three novel pyridinium-based ILs: 1-(2-(isopentyloxy)-2-oxoethyl)pyridin-1-ium chloride, 1-(2-(hexyloxy)-2-oxoethyl)pyridin-1-ium chloride, and 1-(2-(benzyloxy)-2-oxoethyl)pyridin-1-ium chloride. The biological activities of these compounds were evaluated through plant growth promotion, herbicidal, and insecticidal assays. Our results show that the benzyloxy derivative significantly enhances wheat and cucumber growth, whereas the isopentyloxy compound has potent herbicidal effects. Computational methods, including DFT calculations and molecular docking, were applied to understand the structure‒activity relationships (SARs) and mechanisms of action. The computational techniques involved dispersion-corrected density functional theory (DFT) with the B3LYP functional and the 6-311G** basis set. Grimme's D3 corrections were included to account for dispersion interactions. The calculations were performed via GAMESS-US software. Quantum descriptors of reactivity, such as ionization potential, electron affinity, chemical potential, and electrophilicity index, were derived from the HOMO and LUMO energies. Molecular docking studies were conducted via the CB-Dock server via AutoDock Vina software to predict binding affinities to cancer-related proteins. Petra/Osiris/Molinspiration (POM) analysis was used to predict the drug likeness and other pharmaceutical properties of the synthesized ILs.

Reinventing primary reactive oxygen species evolved from H2O2 heterolysis on FeOCl via SiO2 encapsulation

Feδ+/3+ defects on FeOCl surface interact with H2O2 to produce diverse reactive oxygen species (ROS) including •OH, •OOH, O2•-, Fe4+=O, and 1O2, whose relative contributions to aqueous pollutant degradation have been debatable and only partially clarified. Herein, SiO2 with O2- acting as an electron donor served to encapsulate FeOCl to form FeOCl-SiO2, whose interface bore Feδ+/3+ distinct from those of FeOCl surface under H2O2-containing aqueous phases in terms of composition and electron affinity. The FeOCl-SiO2 interface bore plentiful Feδ+ and minute Fe3+, from which Fe4+=O was generated yet remained barely accessible to bulky contaminants. Conversely, the FeOCl surface afforded plentiful Fe3+ and a non-negligible amount of Feδ+, from which copious O2•- and a moderate amount of Fe4+=O were produced, respectively, with high accessibility to bulky pollutants. Albeit with the production of •OH on FeOCl and FeOCl-SiO2, plots of their initial contaminant decomposition rates versus contaminant ionization potentials subjected to the correction for contaminant adsorption or Feδ+/3+ leaching along with scavenging/recycle runs corroborated that Fe4+=O and/or 1O2 function as the major ROS in fragmenting aqueous wastes upon exposure of the FeOCl-containing catalysts to H2O2-rich conditions. This was unanticipated when considering that the lifetimes and redox potentials of Fe4+=O and 1O2 are smaller than the corresponding values of •OH and that the evolution of •OH, Fe4+=O, and 1O2 on FeOCl was energetically favorable, as demonstrated by density functional theory calculations.

Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach.

Indandione-based materials are promising candidates for organic electronics, offering high electron mobility and tunable optoelectronic properties. In this study, we explore the optoelectronic and photovoltaic properties of indandione-based donor-acceptor (D-A) materials, specifically (R1) and (R2), by introducing malononitrile group acceptors into their molecular structure. These strong electron-withdrawing acceptors are designed to enhance charge transfer and overall material performance. The designed molecules (DM1-DM4) exhibit a low optical band gap of approximately 1.77eV, significantly lower than the reference materials (R1 and R2) at around 2.24eV in a solvent environment. Among the designed molecules, DM4 stands out with superior photovoltaic parameters, including a narrow optical band gap (1.77eV), higher electron affinity (3.49eV), an extended excited state lifetime (10.0ns) owing to its low electron and hole reorganization energies (λe ~ 0.13eV and λh ~ 0.24eV), and improved short-circuit current density (Jsc) of ~ 15.73mA/cm2. Notably, DM4 achieves a power conversion efficiency (PCE) of ~ 18.5%, making it an excellent candidate for device applications. A comprehensive computational investigation was carried out on indandione-based D-A materials with malononitrile group acceptors (DM1-DM4) using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods, as implemented in Gaussian 16 software. We examined the electronic and optical properties of the proposed molecules through frontier molecular orbital (FMO) analysis, UV-Vis absorption spectra, density of states (DOS), exciton binding energy (Eb), and transition density matrix (TDM) analysis, utilizing GaussView 6.0 and Multiwfn 3.8 software. The photovoltaic parameters and power conversion efficiency (PCE) were evaluated using the Scharber and Alharbi models.

Construction of acenaphthylenes via C-H activation-based tandem penta- and hexaannulation reactions.

Acenaphthylene-containing polycyclic aromatic hydrocarbons (AN-PAHs) are noteworthy structural motifs for organic functional materials due to their non-alternant electronic structure, which increases electron affinity. However, the synthesis of AN-PAHs has traditionally required multiple sequential synthetic steps, limiting structural diversity. Herein, we present a tandem C-H penta- and hexaannulation reaction of aryl alkyl ketone with acetylenedicarboxylate. This integrated approach enhances overall efficiency and selectivity, marking a significant advancement in AN-PAH synthesis. Mechanistic studies unveil an orchestrated extension of five- and six-membered rings through C-H activation-annulation and Diels-Alder reaction. Additionally, the tandem annulation reaction can be performed stepwise, further validating the proposed mechanism and increasing the structural diversity of AN-PAHs.

Elucidating Li+‐Ion Interactions with Ethylene Carbonate: Insights from Vibrational Infrared Spectroscopy, Electron Affinity Analysis, and Charge Dynamics to Enhance Lithium‐Ion Battery Performance

Elucidating Li⁺‐Ion Interactions with Ethylene Carbonate: Insights from Vibrational Infrared Spectroscopy, Electron Affinity Analysis, and Charge Dynamics to Enhance Lithium‐Ion Battery Performance

N‐Type Molecular Thermoelectrics Based on Solution‐Doped Indenofluorene‐Dimalononitrile: Simultaneous Enhancement of Doping Level and Molecular Order

AbstractThe development of n‐type organic thermoelectric materials, especially π‐conjugated small molecules, lags far behind their p‐type counterparts, due primarily to the scarcity of efficient electron‐transporting molecules and the typically low electron affinities of n‐type conjugated molecules that leads to inefficient n‐doping. Herein, the n‐doping of two functionalized (carbonyl vs dicyanovinylene) indenofluorene‐based conjugated small molecules, 2,8‐bis(5‐(2‐octyldodecyl)thien‐2‐yl)indeno[1,2‐b]fluorene‐6,12‐dione (TIFDKT) and 2,2′‐(2,8‐bis(3‐alkylthiophen‐2‐yl)indeno[1,2‐b]fluorene‐6,12‐diylidene)dimalononitrile (TIFDMT) are demonstrated, with n‐type dopant N‐DMBI. While TIFDKT shows decent miscibility with N‐DMBI, it can be hardly n‐doped owing to its insufficiently low LUMO. On the other hand, TIFDMT, despite a poorer miscibility with N‐DMBI, can be efficiently n‐doped, reaching a respectable electrical conductivity of 0.16 S cm−1. Electron paramagnetic resonance measurements confirm the efficient n‐doping of TIFDMT. Based on density functional theory (DFT) calculations, the LUMO frontier orbital energy of TIFDMT is much lower, and its wave function is more delocalized compared to TIFDKT. Additionally, the polarons are more delocalized in the n‐doped TIFDMT. Remarkably, as indicated by the grazing‐incidence wide‐angle X‐ray scattering (GIWAXS), the molecular order for TIFDMT thin‐film is enhanced by n‐doping, leading to more favorable packing with edge‐on orientation and shorter π‐π stacking distances (from 3.61 to 3.36 Å). This induces more efficient charge transport in the doped state. Upon optimization, a decent thermoelectric power factor of 0.25 µWm−1K−2 is achieved for n‐doped TIFDMT. This work reveals the effect of carbonyl vs dicyanovinylene on the n‐doping efficiency, microstructure evolution upon doping and thermoelectric performance, offering a stepping stone for the future design of efficient n‐type thermoelectric molecules.

Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order.

The derivation and implementation of analytical gradients for methods based on the non-Dyson algebraic diagrammatic construction for the electron propagator, IP-ADC and EA-ADC, up to the third order is presented. Using nuclear gradients, ground-state equilibrium structures for small open-shell systems are calculated. In addition, we investigated the performance of IP/EA-ADC methods for the calculation of adiabatic ionization potentials and electron affinities for medium-sized organic molecules.

Hearing triboelectricity: home experiments

Abstract This study explores the demonstration of triboelectricity using everyday materials in a home experiment setting. By rubbing Teflon against metallic electrodes (aluminum and copper), we generated significant voltage due to Teflon’s strong electron acceptor properties. Aluminum exhibited higher voltage generation than copper, attributed to a greater electron affinity difference. To showcase practical applications, we successfully illuminated LEDs and powered a Bluetooth speaker, using the voltage generated from Teflon-metal interactions. This simple yet effective setup highlights the potential of triboelectric materials for sustainable energy harvesting and underscores the accessibility of home-based experiments in advancing scientific understanding.

Parametric optimization for the performance analysis of novel hybrid organo-perovskite solar cell via SCAPS-1D simulation

The perovskite and organic solar cells are becoming the most cognizant of the photovoltaic communities. The Spiro-OMeTAD organic hole transport layer (HTL) shows a significant impact on the CH3NH3SnI3 perovskite solar cell (PSC) with TiO2 as the electron transport layer (ETL). So, we optimized the physical and electrical parameters of the organic HTL. Electrical optimization shows that the power conversion efficiency (PCE) of the cell can reach up to 18.10% for the electron affinity of the organic HTL material of about 2.5eV. Further, the interpretation of the practical scale of series and shunt resistance reveals the maximum PCE of the cell as 13.30% at 0.5Ωcm2 and 1×106Ωcm2 respectively. Also, the performance of the cell is analyzed for the hole mobility of the organic HTL material, which revealed the best PCE of the cell to 13.31%. Moreover, the physical parameters are also optimized for the cell performance with illumination intensities which pointed out that the performance of the novel organic HTL perovskite solar cell is optimum for illumination intensity around 0.5Sun (500Wm-2). Finally, the overall light harnessing efficiency or PCE of the proposed solar cell is declared to be 13.30%, and the other performance parameters as open circuit voltage (Voc), short circuit current (Jsc), and fill factor (FF) are 0.764V, 25.86mAcm−2 and 67.29%, respectively.

Numerical simulations of novel multi- chalcogenide CuAgBeSnSe4 based thin film solar cell with over 24% efficiency using SCAPS-1D

Abstract For solar cell applications, the multi-chalcogenide CuAgBeSnSe4 (CABTSe) shows promise as a potential absorbing material. In this study, numerical simulations were conducted for the ITO/CABTSe/Ag2S/Au structure, which was screened from a group of 50 CABTSe-based thin film solar cells (TFSCs) using the SCAPS-1D code. We explored the influence of various parameters such as thickness, doping concentration, defect density, mobility, and electron affinity on the photovoltaic performance of the screened device. Under optimized parameters, the open circuit voltage, short circuit current, filling factor, and efficiency of the photovoltaic device were 1.099 V, 25.5 mA/cm2, 86.48%, and 24.24%, respectively. This study provides an effective approach for using CABTSe-based TFSCs as a replacement for traditional Cu2ZnSn(S,Se)4-based TFSCs.

A Perspective on 2D Fused-Ring Quad-Rotor-Shaped Nonfullerene Acceptors with an Anthracene Core.

Previous studies have demonstrated the remarkable properties of quad-rotor-shaped two-dimensional nonfullerene acceptors (2D NFAs), which encompass exceptional electron affinity, robust sunlight absorption, effective exciton separation, and accelerated electron transfer capabilities. Naphthalene has been demonstrated to be a significant 2D fused core to construct high-performance 2D NFAs. However, synthesizing such materials through existing synthetic pathways poses a significant challenge. In this work, we designed four 2D NFAs (TEA-SIC, TEA-SIC-8F, TEA-SIC-OH, and TEA-SIC-OH-8F) with an anthracene core. These NFAs can theoretically be synthesized into a quad-rotor configuration through a seven-step synthetic process. Theoretical calculations have demonstrated that these 2D NFAs exhibit superior electron-accepting abilities, enhanced sunlight absorption, and more efficient exciton dissociation compared to Y6. Furthermore, TEA-SIC and TEA-SIC-8F exhibited impressive electron mobilities of 1.76 × 10-3 cm2 V-1 s-1 and 1.18 × 10-3 cm2 V-1 s-1, respectively, indicating their suitability for the development of high-performance organic solar cells (OSCs). Although TEA-SIC-OH and TEA-SIC-OH-8F have lower electron mobility, their high sunlight absorption and efficient exciton separation suggest potential as third components in ternary OSCs. These 2D NFAs also exhibit a commendable solubility in most alcohol-based solvents, indicating their potential for specialized applications in the fabrication of stacked OSCs. These findings provide valuable insights for the future design of synthesizable high-performance 2D NFAs.

Aqueous extract of CAP-ash: A greener benchmark for Suzuki-Miyaura coupling reaction in palladium catalyzed ligand-free condition

Synthesis, molecular, spectroscopic properties, and electronic structure calculations of biphenyls derivatives have been achieved using a highly efficient catalytic amount of Pd(OAc)2 in aqueous extract of custard apple peels (CAP)-ash (AECAP) a green, highly cost-effective, operationally convenient and environmentally benign media at ambient temperature. The analytical reports showed the presence of metal oxides which are probably extracted in water produces corresponding hydroxides, which provide alkaline media in water which shows dual performance (solvent and base) for said cross-coupling transformation. The catalytic system is generated in situ based on aqueous extract and Pd(OAc)2 which requires no external base and ligand. Moreover, the study also offers insights into the frontier molecular orbitals (FMO), electronegativity, chemical potential, global electrophilicity index, ionization potential, electron affinity, chemical hardness, and softness properties of the synthesized biphenyl derivatives for understanding their stability, active sites, and biological activity using density functional theory (DFT) at the B3LYP/6–311G(d,p) level/basis.

Formation of High-Photoresponsivity BaSi2 Films by Radio-Frequency Sputtering and Evaluation of a BaSi2/TiN/Glass Heterojunction by Transmission Electron Microscopy.

Barium disilicide (BaSi2) is a thin-film solar cell material composed of abundant elements, and its application potential is further enhanced by its formation on inexpensive substrates, such as glass. The effect of the substrate temperature on the co-sputtering of BaSi2 and Ba targets to form BaSi2 films on Si(111) and TiN/glass substrates was investigated. Contrary to expectations, the photoresponsivity reached maximum values exceeding 5 and 2 A W-1, respectively, the highest value ever reported for as-deposited samples formed at 750 °C, more than 100 °C higher than those reported previously. Because the photoresponsivity is proportional to carrier lifetime, this result indicates that high-temperature growth can bring out the high performance of BaSi2 as a light-absorbing layer. Because amorphous SiC (a-SiC) has a larger forbidden band gap and electron affinity than BaSi2, it is considered suitable as an electron transport layer (ETL) material for BaSi2 solar cells. On the basis of this, the formation of BaSi2 (absorption layer)/a-SiC (ETL)/TiN (electrode)/glass heterojunctions was also attempted, and the layered structure was examined by cross-sectional transmission electron microscopy (TEM). Polycrystalline BaSi2 films were found to be even on the amorphous layer by TEM. A high photoresponsivity of over 2 A W-1 was obtained. Therefore, the BaSi2/a-SiC/TiN structure provides a guideline for the structural design of BaSi2-based thin-film solar cells on glass.

Synthesis and Density Functional Theory Study on the Functionalization of Carbon Nanotube Conjugates with Amino Compounds and Their Application in Dyeing Processes

AbstractThis study investigates the functionalization of graphene nanotube (GNTs) conjugates with an amino compound called 1‐amino‐2‐hydroxy‐4‐naphthalene sulfonic acid (AHNSA‐GNTs). The study also evaluates the potential application of these conjugates in dyeing processes. The goal is to modify GNTs to enhance their interaction with dyes, thus improving the efficiency of dyeing textiles and the colorfastness of the resulting products. Multiple characterization methods, such as X‐ray diffraction (XRD), scanning electron microscopy (SEM), and atomic force microscopy (AFM) were used to get a better look at the composites. The findings of the study indicate that AHNSA‐GNTs composites improve dye retention on wool fibers, which leads to a reduction in the consumption of excess dye and water. Density Functional Theory (DFT) calculations were utilized to investigate the electronic properties and binding energies of the functionalized CNTs, providing insights into the molecular interactions between the CNTs and amino compounds. Overall, this study highlights the promising applications of graphene nanotubes in sustainable textile processes. Frontier molecular orbitals (FMOs) and global reactivity descriptors serve as key tools for understanding the stability and chemical reactivity of compounds. These tools were used to calculate FMOs and electronic parameters of compounds 1 and 2 at the B3LYP/6‐31G(d) level of theory. The study examined the highest occupied molecular orbital (HOMO)‐lowest unoccupied molecular orbital (LUMO) energy gap, which provides insights into molecular stability and reactivity. Various physical properties were derived from these calculations, including electron affinity (EA) and ionization potential (IP) to LUMO and HOMO energies. Compound 2 emerged as the most efficient electron donor, possessing the highest HOMO energy, while compound 1 excelled as the best electron acceptor with the highest LUMO energy.

Theoretical Optimization of an Earth-Abundant and Environmentally Friendly Photovoltaic Absorber Cu3PSe4 from First-Principles Study to Device Simulation.

To seek an earth-abundant and environmentally friendly absorber for thin-film solar cells, Cu3PSe4 is investigated by first-principles calculations and device simulations. We demonstrate that the compound has a suitable band gap width of 1.3 eV as well as a high sunlight absorption coefficient. However, drawbacks like small electron affinity, high hole concentration, large lattice mismatch with CdS, etc., are revealed, which may degrade the photovoltaic performance. To address those shortcomings, we propose (1) to optimize the carrier concentration by preparing the samples at low temperature and under a Cu-rich environment, (2) to replace the CdS buffer layer by a more suitable wide-gap semiconductor with smaller lattice mismatch, and (3) that the selected buffer layer should have small electron affinity in order to reduce the open-circuit voltage losses. After implementation of these optimization approaches, the device simulations demonstrate that the power conversion efficiency reaches 17.7% for a solar cell with the configuration Mo/Cu3PSe4/WS2/n-ZnO. The combination of first-principles calculations at the atomistic level and device simulations at the macroscopic level provides an appropriate approach to design ideal solar cells.