Charge Density Distribution Research Articles

Spin transport properties of T-phase VSe2 2D materials based on eight-atom-ring line defects

Defects play a crucial role in modulating the properties of solid-state materials by inducing localized states that often benefit magnetic moments. Recently, direct experimental observations have shown the appearance of bunches of eight-atom-ring line defects in the T-phase VSe2 monolayer, a remarkable room-temperature two-dimensional magnetic metal. Using first-principles calculations, we have found that these line defects could enhance the magnetic moments, and half-metallicity (nearly 100% spin polarization) can be achieved in the structure with the densest defects. Furthermore, our analysis of the partial charge density distribution shows that a closer inter-defect distance between the d-states of vanadium atoms and p-states of selenium atoms increases the penalty of electrons occupying the spin-minority states. Moreover, we have discovered the high conductivity channel exhibits negative differential resistance characteristics within a bias range of 0.2 to 0.4 V (–0.4 to –0.2 V). Our findings broaden the scope of the applications of two-dimensional materials in spintronics and provide some theoretical guidance for the design of high-performance spintronic devices.

New insights into confined diffusion mechanisms of end-capping reagent regulated interfacial polymerization

The permeability and selectivity of polyamide (PA) nanofiltration membranes depend on the physicochemical structure of the active layer including the crosslinking degree, uniformity, microstructure, and thickness. The additive control strategy has been regarded as a successful method to regulate nanofiltration performance. Herein, the functionalized end-capping reagent, sulfanilic acid, as a co-reactive additive is introduced in the aqueous phase to adjust the homogeneity and thickness of polyamide layer by changing the diffusion behavior of the amine and cross-linking degree of nascent membrane. The end-capping reagent regulates the interfacial polymerization process, which can optimize the distribution of charge density and structural characteristics of polyamide layer, and improve the aperture property by a simple one-step method. The PA-10 with a combination structure of the round-like and ridge-and-valley possesses a favorable water permeance of 23.2 L m−2 h−1 bar−1, which has at least 50% increment in flux while retaining the Na2SO4 rejection compared to the PA-0 (without the additives). Furthermore, the mechanism of interfacial polymerization regulated by end-capping reagents has been studied by the Doppler broadened energy spectrum, thermodynamic molecular reactivity, and molecular dynamics behavior. The loose nascent layer generated by end-capping reagents results in confined diffusion of monomer in the aqueous phase, thus favoring the formation of a thin compact separation layer and improving the membrane separation performance. This work elucidates the mechanism of end-capping reagent sulfanilic acid regulating the interfacial polymerization process and the connection between the composition and performance of nanofiltration membranes, which provides guidance for the controllable design of nanofiltration membranes.

Theoretical studies on the stabilization and diffusion behaviors of helium impurities in 6H-SiC by DFT calculations

In fusion environments, large scales of helium (He) atoms are produced by a radical transformation along with structural damage in structural materials, resulting in material swelling and degradation of physical properties. To understand its irradiation effects, this paper investigates the stability, electronic structure, energetics, charge density distribution, PDOS and TDOS, and diffusion processes of He impurities in 6H-SiC materials. The formation energy indicates that a stable, favorable position for interstitial He is the HR site with the lowest energy of 2.40 eV. In terms of vacancy, the He atom initially prefers to substitute at pre-existing Si vacancy than C vacancy due to lower substitution energy. The minimum energy paths (MEPs) with migration energy barriers are also calculated for He impurity by interstitial and vacancy-mediated diffusion. Based on its calculated energy barriers, the most possible diffusion path includes the exchange of interstitial and vacancy sites with effective migration energies ranging from 0.101 eV to 1.0 eV. Our calculation provides a better understanding of the stabilization and diffusion behaviors of He impurities in 6H-SiC materials.

Effects of lattice distortion and chemical short-range ordering on the incipient behavior of Ti-based multi-principal element alloys: MD simulations and DFT calculations

One of key factors in designing high-performance alloys is to understand their incipient behavior. To get detailed real-time atomic scale evolutions of multi-principal element alloys (MPEAs) during nanoindentation incipient yielding, molecular dynamics (MD) simulations were carried out. Emphases are given to the effects of lattice distortion (LD) and chemical short-range ordering (CSRO) on the initiation of plasticity in body-centered cubic (BCC) MPEAs. The initial plastic mechanism is embryo nucleation assisted and the incipient behavior is strongly affected by LD and CSRO. Specifically, the embryo nucleation load Pe is reduced by LD and CSRO and the incipient drop P0 is lowered by LDI that only comes from atomic size difference and further declined by CSRO. This is because LD and CSRO could boost embryo nucleation, which can act as precursors for dislocation nucleation. This is consistent with the free-end nudged elastic band observations. Although Pe is weakened by LDII generated by introducing extra elements, P0 is intensified because severe LD could dominate the following process. The dislocation starvation mechanism is found in an average-atom (AA) model. However, it is replaced by dislocation interactions due to LD and CSRO. Density functional theory (DFT) calculations suggest that charge density distribution and the amount of directional Al-Al bonding would play a critical role in the onset of plastic deformation. When a larger indenter radius was used in MD simulations, the dislocation starvation mechanism is absent in AA model due to the reduced maximum shear stress. Instead, the dislocation propagation prevails. With respect to the orientation effect, three investigated orientations demonstrate a distinct yielding behavior.

Inverse-perovskites Sc3GaX (X = B, C, N): A comprehensive theoretical investigation at ambient and elevated pressures

We have made a comprehensive theoretical investigation of structural, mechanical, thermophysical, electronic, optical, thermodynamical and vibrational properties of inverse-perovskites Sc3GaX (X = B, C, N) as a function of pressure using density functional theory (DFT). Pressure dependent elastic constants are studied as regards mechanical stability, ductility, machinability and anisotropy of moduli. At ambient pressure, the density of states (DOS) at Fermi level of Sc3GaB is almost twice than that of Sc3GaC or Sc3GaN. This explains the predicted superconductivity of Sc3GaB. The nature of chemical bonding is studied via charge density distribution map. Calculated phonon dispersions exhibit dynamic stability of these compounds. The temperature and pressure dependent thermodynamic properties of Sc3GaB and Sc3GaN are investigated for the first time using quasi-harmonic Debye model. Debye and melting temperatures increase with increasing pressure which indicate that our studied compounds could be used for possible devices in harsh environments. Calculated minimum thermal conductivities of the compounds are much smaller than the optimum value (1.25 Wm−1K−1) up to 20 GPa. Hence the compounds are promising TBC materials over the entire pressure range considered. Optical properties of the compounds indicated several practical usefulness including the potential to be employed as coating materials to prevent solar heating.

Computational Screening of La2NiO4+δ Cathodes with Ni Site Doping for Solid Oxide Fuel Cells.

Doping on the crystal structure is a common strategy to modify electronic conductivity, ion conductivity, and thermal stability. In this work, a series of transition metal elements (Fe, Co, Cu, Ru, Rh, Pd, Os, Ir, and Pt) doped at the Ni site of La2NiO4+δ compounds as cathode materials of solid oxide fuel cells (SOFCs) are explored based on first-principles calculations, through which the determinant factors for interstitial oxygen formations and migrations are discussed at an atomistic level. The interstitial oxygen formation and migration energies for doped La2NiO4 are largely reduced in contrast to the pristine La2NiO4+δ, which is explained by charge density distributions, charge density gradients, and Bader charge differences. In addition, based on a negative correlation between formation energy and migration barrier, the promising cathode materials for SOFCs were screened out between the doped systems. The Fe-doped structures of x = 0.25, Ru-doped structures of x = 0.25 and x = 0.375, Rh-doped structures of x = 0.50, and Pd-doped structures of x = 0.375 and x = 0.50 are screened out with interstitial oxygen formation energy less than -3 eV and migration barrier less than 1.1 eV. In addition, DOS analysis indicates that doping to La2NiO4+δ also facilitates the electron conductions. Our work provides a theoretical guideline for the optimization and design of La2NiO4+δ-based cathode materials by doping.

Revealing the adhesion, stability, and electronic structure of SiC/M (M=Au, Pt) interface: A first-principles study

The interface bonding and electronic properties between SiC and metal are the key factors affecting the physical transport phenomena of metal-semiconductor field-effect transistors (MESFETs). The work of adhesion, interface energy and electronic structure of SiC/M (M = Au, Pt) interface are explored by first-principles method. Forty possible interface models were constructed for different surfaces and stacking positions, and the four most stable interfaces were screened based on the work of adhesion and interface energy. Moreover, the interfacial bonding behavior and strength of SiC/M were quantitatively and qualitatively described through partial density of states (PDOS), crystal orbital Hamilton population curves (COHP), and charge density distribution (CDD). The PDOS demonstrated covalent bond characteristics between M − Si and M − C, which are primarily bonded by M-d and Si-p or C-p orbital hybridization. Further, the COHP and CDD analyses clearly manifested that the Pt–C bond at the interface exhibits more pronounced electron aggregation and greater bonding strength than the Au–C bond. This study offers a comprehensive understanding of the interfacial bonding strength between SiC and Au or Pt and demonstrate that SiC/Pt contact is the more favorable option for electronic device materials.

The effect of combining wavy and W-type collecting electrodes on the properties of electrostatic precipitators

Electrostatic precipitators (ESPs) are commonly used in industry to remove hazardous particles from flue gases using corona discharge. The optimization of collecting electrodes and corona wires arrangement has a significant influence on the particle collection. Many researchers are attempting to enhance current models in multiple forms. This study seeks to analyze the new design of collecting plates, which are a mix of wavy and W-type collecting electrodes, and how they affect electrostatic precipitators’ characteristics. The simulation results of electrical characteristics on the particle collecting efficiency, space charge density distribution, and electrical field distribution in the mixed type of collecting plates are presented. To validate this design, the mixed-type findings were evaluated with those obtained from flat plates (FPs). By using the proposed mixed design also improves collecting efficiency compared with FPs’ results.

Stoichiometry and spin-orbit coupling in Mn–Pt–Sn Heusler compound

This study uses density functional theory implemented in the Vienna ab initio simulation package (VASP) software to examine the impact of spin-orbit coupling (SOC) on the electronic and magnetic properties of the inverse tetragonal Heusler compound Mn1.5PtSn with various spin orientations. Regardless of the presence or absence of SOC, it has been found that the ferrimagnetic configuration is more stable at the ground state than the ferromagnetic and antiferromagnetic one. The SOC influences the ground state energy of the compounds. The exchange coupling parameters, density of states, bandstructure plots, charge density distribution, and Bader charge analysis help in understanding the magnetic and electronic properties of the system. The high spin-polarization in the vicinity of the Fermi level and the low magnetocrystalline anisotropy energy obtained for the stable ferrimagnetic configuration opens up the possibility of tuning the system for spin-transfer-torque based device applications, like magnetic recording heads.

Synthesis and Peroxide Activation Mechanism of Bimetallic MOF for Water Contaminant Degradation: A Review.

Metal-organic framework (MOF) materials possess a large specific surface area, high porosity, and atomically dispersed metal active sites, which confer excellent catalytic performance as peroxide (peroxodisulfate (PDS), peroxomonosulfate (PMS), and hydrogen peroxide (H2O2)) activation catalysts. However, the limited electron transfer characteristics and chemical stability of traditional monometallic MOFs restrict their catalytic performance and large-scale application in advanced oxidation reactions. Furthermore, the single-metal active site and uniform charge density distribution of monometallic MOFs result in a fixed activation reaction path of peroxide in the Fenton-like reaction process. To address these limitations, bimetallic MOFs have been developed to improve catalytic activity, stability, and reaction controllability in peroxide activation reactions. Compared with monometallic MOFs, bimetallic MOFs enhance the active site of the material, promote internal electron transfer, and even alter the activation path through the synergistic effect of bimetals. In this review, we systematically summarize the preparation methods of bimetallic MOFs and the mechanism of activating different peroxide systems. Moreover, we discuss the reaction factors that affect the process of peroxide activation. This report aims to expand the understanding of bimetallic MOF synthesis and their catalytic mechanisms in advanced oxidation processes.

DFT based comparative analysis of the physical properties of some binary transition metal carbides XC (X = Nb, Ta, Ti)

Binary metallic carbides belong to technologically prominent class of compounds. Present work theoretically explores the structural, mechanical, optoelectronic, and some thermal properties of XC (X = Nb, Ta, Ti) compounds using the density functional methodology. A number of the results obtained are novel. The computed elastic constants and moduli disclose that the compounds possess moderate elastic anisotropy and reasonably good machinability (machinability index above 1.45 for all the compounds), mixed bonding characteristics, high Vickers hardness (in the range 19–25 GPa) with very high Debye temperatures (in the range 800–925 K) and brittle characteristics. The elastic/structural stability conditions are fulfilled for all the carbides under study. The Young's modulus and bulk modulus of TiC are lower than those of NbC and TaC. All the XC (X = Nb, Ta, Ti) compounds are hard and suitable for heavy duty structural applications. The electronic band structures show finite density of states at the Fermi level revealing metallic character of the XC (X = Nb, Ta, Ti) compounds. Mixed bonding features are evident from the charge density distribution maps of the XC (X = Nb, Ta, Ti) compounds. The lattice dynamical properties, such as the phonon dispersion curves and phonon density of states for XC (X = Nb, Ta, Ti) are investigated. Absence of negative phonon modes in the Brillouin zone indicates that the carbides under study are dynamically stable. The energy dependent optical constants are nearly isotropic. The optical absorption, reflectivity spectra, and the high value of the low energy index of refraction of XC (X = Nb, Ta, Ti) compounds reveal that they hold promise to be utilized in optoelectronics. The computed melting temperature, lattice thermal conductivity, Debye temperature, and minimum phonon thermal conductivity of the XC (X = Nb, Ta, Ti) compounds exhibit conformity with the computed elastic and bonding characteristics. Extremely high melting point (4399 K) of the compound TaC suggests that it is a very good candidate for applications at high-temperatures.

Finite-nuclear-size effect in hydrogenlike ions with relativistic nuclear structure

The finite-nuclear-size (FNS) effect has a large contribution to atomic spectral properties, especially for heavy nuclei. By adopting the microscopic nuclear charge-density distributions obtained from the relativistic continuum Hartree-Bogoliubov (RCHB) theory, we systematically investigate the FNS corrections to atomic energy levels and bound-electron $g$ factors of hydrogenlike ions with nuclear charge up to 118. The comparison of the present numerical calculations with the predictions from empirical nuclear charge models, the nonrelativistic Skyrme-Hartree-Fock calculations, and the results based on experimental charge densities indicate that both the nuclear charge radius and the detailed shape of the charge-density distribution play important roles in determining the FNS corrections. The variation of FNS corrections to energy levels and $g$ factors with respect to the nuclear charge are investigated for the several lowest bound states of hydrogenlike ions. It is shown that they both increase by orders of magnitude with increasing nuclear charge, while the ratio between them has a relatively weak dependence on the nuclear charge. The FNS corrections to the ${s}_{1/2}$ and ${p}_{1/2}$ bound-state energies from the RCHB calculations are generally in good agreement with the analytical estimations by Shabaev [V. M. Shabaev, J. Phys. B 26, 1103 (1993)] based on the homogeneously charged sphere nuclear model, with the discrepancy indicating the distinct contribution of microscopic nuclear structure to the FNS effects.

Structural and photoluminescence properties of Co-Sputtered p-type Zn-doped β-Ga2O3 thin films on sapphire substrates

This work discusses the growth characteristics, composition, and photoluminescence properties of Zn-doped Ga2O3 (ZnGaO) films. The idea of doping of Zn divalent cation in β-Ga2O3 is to modulate the n-type conductivity of β-Ga2O3 to p-type. Therefore, a series of ZnGaO films with varying Zn contents have been deposited on sapphire substrates using co-sputtering of Ga2O3 and Zn targets at the substrate temperature of 400 °C. The X-ray diffraction analysis revealed that divalent Zn dopant is stable up to 8.62% in ZnGaO films. The X-ray photoelectron spectroscopy defined the increasing amount of Zn content in ZnGaO films. The lowest defect formation energy per atom by first-principles calculations indicates that the favourable site of Zn atoms is substitutional Ga tetrahedral site (T-site) in ZnGaO. The photoluminescence (PL) spectra exhibited that the peak emission wavelength of β-Ga2O3 can be shifted with the inclusion of divalent Zn dopant in Ga2O3 films, which is in accordance with the energy diagram and charge density distribution, indicating the Zn substituted T-site Ga are leading to more defect states, and inducing green luminescence in PL spectra. The ZnGaO films exhibited positive Hall coefficient, which verifies the p-type nature of films. ZnGaO films demonstrate a unique ability to realize p-type characteristics among emerging wide bandgap semiconductors, extending its applications at the forefront of contemporary optoelectronics technologies.

Boosted lithium storage performance by local build-in electric field derived by oxygen vacancies in 3D holey N-doped carbon structure decorated with molybdenum dioxide

• 3D porous N-doped carbon decorated with MoO 2 nanoparticles were synthesized; • Oxygen vacancies were introduced into the prepared composites; • The differential charge density distribution and density of states were applied; • A 918.2 mAh g −1 at 0.1 A g −1 after 130 cycles were obtained for Li storage; • The kinetic analysis of MoO 2 /C electrodes for Li storage was carried out. Three-dimensional holey nitrogen-doped carbon matrixes decorated with molybdenum dioxide (MoO 2 ) nanoparticles have been successfully synthesized via a NaCl-assisted template strategy. The obtained MoO 2 /C composites offered multi-advantages, including higher specific surface area, more active sites, more ions/electrons transmission channels, and shorter transmission path due to the synergistic effect of the uniformly distributed MoO 2 nanoparticles and porous carbon structure. Especially, the oxygen vacancies were introduced into the prepared composites and enhanced the Li + intercalation/deintercalation process during electrochemical cycling by the Coulomb force. The existence of the local built-in electric field was proved by experimental data, differential charge density distribution, and density of states calculation. The uniquely designed structure and introduced oxygen vacancy defects endowed the MoO 2 /C composites with excellent electrochemical properties. In view of the synergistic effect of the uniquely designed morphology and introduced oxygen vacancy defects, the MoO 2 /C composites exhibited superior electrochemical performance of a high capacity of 918.2 mAh g –1 at 0.1 A g –1 after 130 cycles, 562.1 mAh g –1 at 1.0 A g –1 after 1000 cycles, and a capacity of 181.25 mAh g –1 even at 20.0 A g –1 . This strategy highlights the path to promote the commercial application of MoO 2 -based and other transition metal oxide electrodes for energy storage devices.

Electronic structure and optical properties of Br- and Cl-doped rutile TiO2 for application in self-cleaning and photovoltaic panel's coatings: first-principle calculations.

Development of novel self-cleaning technologies, especially those based on semiconductor photocatalysis system, is one of the most important research problems in environmental cleanup. Titanium dioxide (TiO2) is a well-known semiconductor photocatalyst that has a strong photocatalytic activity in the ultra-violet part of the spectrum while its photocatalytic efficiency is very limited within the visible range due to its large band gap. In the field of photocatalytic materials, doping is an efficient method to increase the spectral response and promote charge separation. However, the type of dopant is not the only important factor, but also its position in the material lattice. In the present study, we have carried out first-principle calculations based on density functional theory to explore how particular doping configuration, such as Br or Cl doping at an O site, may influence the electronic structure and the charge density distribution within rutile TiO2. Furthermore, optical properties such as the absorption coefficient, the transmittance, and reflectance spectra have also been derived from the calculated complex dielectric function and examined to see whether this doping configuration has any effect on the use of the material as a self-cleaning coating on photovoltaic panels.

Metalloids (B, Si) and non-metal (N, P, S) doped graphene nanosheet as a supercapacitor electrode: A density functional theory study

Metalloids [Boron (B), Silicon (Si)] and Non -metals [Nitrogen (N), Phosphorus (P), Sulfur (S)] doped graphene nanosheets were considered for alternative lightweight electrode materials in energy storage device applications. The density functional theory studies were performed to investigate the structural stability, charge density distribution, excessive surface charge density, and quantum capacitance of doped graphene nanosheets. It is found that the structures are stable with negative formation energy, and the graphene nanosheet doped with P and S shows protrusion forming a pyramidal shape along the planar graphene nanosheet to maintain stability. Further, the doping of atoms into the graphene nanosheet introduced a minimal bandgap with a shift in the Fermi level, either into the conduction band or valence band, depending on the dopant type. This appearance of bandgap is attributed to the breaking of the symmetry in the graphene sublattice. Meanwhile, based on the type and concentration of dopant, localized and delocalized states are formed near the Fermi level. It is also found that the formation of a localized state near the Fermi level has profoundly improved the excessive surface charge density and quantum capacitance. The S – doped graphene nanosheet was observed to exhibit an excellent quantum capacitance of 38.88 μFcm−2 compared to all other structures and it can be used as a suitable light-weight electrode for asymmetric supercapacitors.

The GaN(0001) yellow-luminescence-related surface state and its interaction with air

Yellow luminescence (YL) is probably the longest and most studied defect-related luminescence band in GaN, yet its electronic structure or chemical identity remain unclear. Most of the theoretical work so far has attributed the feature to bulk defects, whereas spectroscopic studies have suggested a surface origin. Here, we apply deep level spectroscopy using sub-bandgap surface photovoltage that provides the energy distribution of the surface charge density. Comparison of surface charge spectra obtained under identical conditions before and after various surface treatments reveals the dynamics of the surface charge density. Further comparison with spectra of the entire state obtained using photoluminescence shows how the charge density stored in YL-related defects is eliminated upon a mild anneal in vacuum. This suggests that the YL-related defect involves a certain molecule adsorbed on the GaN surface, possibly in a complex with an intrinsic surface defect. The observed interaction with air strongly indicates that the YL-related deep level is a surface state.

2D/2D Carbon Nitride/Zn-Doped Bismuth Vanadium Oxide S-Scheme Heterojunction for Enhancing Photocatalytic CO2 Reduction into Methanol

Developing superior photocatalytic CO2 conversion systems for the generation of high-valued fuels or chemicals is highly desirable but is still challenging work. Herein, the well-organized carbon nitride/Zn-doped bismuth vanadium oxide (CN-ZnBVO) nanohybrids were constructed by a facile CTAB-assisted solvothermal strategy to achieve an efficient photocatalytic reduction of CO2 to CH3OH under UV–vis light. Impressively, the distinctive butterfly-like 2D/2D CN-ZnBVO catalyst showed markedly enhanced photocatalytic performance in alkaline medium, with the largest CH3OH generation rate of 609.1 μmol g–1 h–1 and a high selectivity of 90.5%, outperforming most recently reported CO2 photoreduction systems. Moreover, the yield of CH3OH remained nearly constant over three successive repeated cycles, signifying its good stability. Detailed characterization and theoretical calculations revealed that the outstanding photocatalytic activity owes much to the more accessible reaction sites and improved CO2 absorption capacity induced by the distinctive micromorphology effect, as well as the localized charge density distribution and fast spatial charge separation and transfer caused by the 2D/2D S-scheme heterojunction, thus providing more photogenerated electrons for efficient CH3OH formation. The present work offers a new perspective for the in situ construction of highly active S-scheme heterostructures for selective photocatalytic CO2 reduction.

Prediction of Ta2C‐Type Vacancy‐Layered Structures in the Ternary Hf–Ta–C System

Herein, the vacancy‐ordered structures in the ternary Hf–Ta–C system are investigated by the first‐principles method and evolutionary algorithms. In addition to the rocket‐salt structure, two Ta2C‐type structures, HfTa2C2 and Hf2Ta2C3, are predicted, and their space groups are determined to be R‐3m. In these two structures, the vacancy layers are formed perpendicular to the c‐axis, and the vacancies occupy the [Ta6] octahedral interstices. Furthermore, the electronic properties of HfTa2C2 and Hf2Ta2C3, such as the electron‐localization function, density of state, band structure, partial charge density, and charge–density distribution, are calculated and analyzed. It is shown in the results that the localized electrons locate in the layered vacancies originating from the Ta atoms and that they form localized metallic bonds. Therefore, HfTa2C2 and Hf2Ta2C3 exhibit higher elastic modulus and Vickers hardness than the rock‐salt structure.

Discerning the crystal structure and engineering the optoelectronic properties through substitution of divalent cations (M= Zn, N = Ge) in C3H3MxN1-xI3 for solar cell applications

Herein, we identified the ground state crystal structures of C3H3ZnxGe1-xI3 hybrid perovskite materials and investigated their optoelectronic properties for the first time using van der Waals correction, included ab initio calculations with hybrid functionals. The energy difference and formation energy calculations are done to perceive the information related to their structural phase transition and stability. Chemical bonding between the atomic constituents are found from charge density distribution, projected crystal orbital Hamiltonian population (pCOHP) and its integration (IpCOHP) results. Our electronic structure calculations predict the compositions with x = 0, 0.25, 0.5, 0.833 as indirect band gap materials and x = 0.667 and 1 as direct band gap materials. Our results also predict that the composition with x = 0.833 value belongs to the classification of intermediate band gap semiconductor. The effective mass of holes and electrons are calculated at valence and conduction band edges, respectively, to realize the transport property of carriers. The absorption coefficient calculations infer that composition with x = 0.667 shows better optical absorption property in the visible region compared to other compositions. The applicability of these materials towards solar cell device performance is explored by calculations of cell parameters and it is found that the power conversion efficiency is higher for the composition with higher Ge concentration than Zn. Specifically, low PCE values in the range of 8.66–17.32% corresponds to C3H3Zn0.833Ge0.167I3 and high PCE values in the range of 16.52–33.04% corresponds to C3H3Zn0.5Ge0.5I3.