Partial Density Of States Research Articles

Designing and computational investigation of acceptor for dye-sensitized solar cell and nonlinear optical properties

Systematic strategies have been employed to designing the acceptor part for dye sensitized solar cell and nonlinear optical properties using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The designed dyes have followed donor-π-spacer-acceptor (D-π-A) pattern. For designing of organic dyes, we have utilized the 7,7,8,8-tetracyanoquinodimethane (TCNQ) unit as a accepter for dye-sensitized solar cells (DSSCs) and investigating the impact of various electron acceptor in the designed framework. For designing of such framework, we have employed B3LYP level of theory and 6–311+G(d,p) basis set. Initially, the optoelectronic properties of the metal free dyes are calculated based on different acceptors and then we have designed (2–9) dyes. The designed dyes which contain TCNQ-based acceptors show enhance power conversion and optoelectronic properties than that of reference one. We have calculated different parameters such as dipole moments (μnormal), band gap (Egap), electron injection (ΔGinjection), driving force of regeneration (ΔGregen), and nonlinear optical (NLO) properties. We have also investigated the essential process of dye adsorption on titanium dioxide (TiO2) surfaces. The calculated values of μnormal (17.79 & 22.37 debye) and Egap (0.57 & 0.88 eV) for dyes 8 &9 respectively which are more efficient than that of dye 1. Furthermore, the calculations for density of state (DOS) and partial density of state (PDOS) validate the FMO analysis and demonstrate effective charge transfer from the HOMO to LUMO. Further, the designed dye molecules were exhibiting enhanced and gigantic nonlinear optical properties. In comparison to cyanoacrylic acid, the TCNQ group has the potential to function as a superior acceptor in upcoming applications of DSSCs.

Study of bond strength and electronic properties at the 6H-SiC/Al interface: Based on first-principles calculations

As the medium between the reinforcement and the matrix, the interface plays a critical role in the mechanical properties of silicon carbide particle reinforced aluminum matrix composites. This study used first-principles calculation methods to systematically analyze 14 different 6H-SiC/Al low-index interfaces, including atomic configuration, interface bonding strength, and electronic structure and bonding principles between interfaces. The adhesion work calculations reveal that the C-top-SiC(0001)/Al (111) and SiC(0001)/Al (100) interfaces have larger adhesion work values, specifically 5.09 J/m2 and 5.021 J/m2, respectively. Additionally, the rigid tensile testing confirms that the tensile stress values at the interfaces of C-top-SiC(0001)/Al (111) and SiC(0001)/Al (100) are higher, measuring 36.4 GPa and 32.5 GPa, respectively. The above results show that the interface bonding strength of these two configurations is the highest, the most stable, and most likely to appear in the 6H-SiC/Al interface configuration. The results of the analysis on charge density difference and partial density of states indicate that the interfaces of C-top-SiC (0001)/Al (111) and SiC (0001)/Al (100) are primarily composed of strong ionic and covalent bonds.

A first principles study of the oxygen reduction reaction mechanism on porous Ag and Ag-TM nanostructure

Porous Ag has good electron conductivity and is one of the typical oxygen reduction reaction(ORR) catalysts. In order to investigate the mechanism of porous Ag for ORR, the relaxed structure and detailed partial density of states are determined using density-functional theory. Among multiple possible active sites, the overpotential of porous Ag is 0.50 V, which is better than that of Ag (111) at 0.62 V. After doping Pt and Pd, the overpotentials are 0.47 V and 0.49 V, respectively. Furthermore, the introduction of a transition metal has led to changes in the charge distribution on the catalyst surface, which has resulted in improved catalytic performance. By investigating the synergistic effects between doped transition metals and ORR intermediates, this can facilitate the development of catalysts with higher activity and better stability.

A comparative first-principles study on the physical properties of Gd2Zr2O7 weberite and pyrochlore

A comparative analysis of the physical properties of Gd2Zr2O7 weberite and pyrochlore is conducted using first-principles methods. The structural characteristics of Gd2Zr2O7 pyrochlore and weberite are examined at the atomic site, local coordination, and lattice parameter levels. The findings from ab initio molecular dynamics simulations and experimental data confirm the existence and stability of the Gd2Zr2O7 weberite structure at 300 K. The formation of cation antisite defects is calculated to be more facile in the weberite lattice compared to pyrochlore. The formation energy of vacancy defects is strongly correlated to the distinct defect configurations. The calculations further highlight that Gd2Zr2O7 weberite exhibits mechanical properties comparable to pyrochlore. The insulating nature, chemical bonding characteristics, and charge states of individual atoms in weberite and pyrochlore are elucidated through analysis of the partial density of states and Bader charges.

Mechanistic study of transition metal loaded/doped Ni − MgO catalyzed dry reforming of methane: DFT calculations

In the context of carbon peaking and carbon neutrality goals, dry reforming of methane (DRM) offers both environmental and economic benefits and holds great promise for development. In this work, based on Ni loaded MgO, two structural models constructed by transition metal loading (TM+Ni − MgO, TM=Fe, Zr, Mo) and doping (Ni − TM/MgO) were used for DRM by density functional theory (DFT). And the adsorption of CO2 and CH4 on these structures was analyzed. The partial density of states (PDOS) and charge density difference (CDD) indicate that due to the presence of unfilled electron d − orbitals in the TM atoms, electron transfer occurs between them and the p − orbitals of the C and O atoms. It facilitates the interactions and enhances the adsorption between CO2 and MgO. On this basis, the DRM reactions on Fe and Ni loaded MgO (FeNi − MgO) and Ni − loaded, Fe − doped MgO (Ni − Fe/MgO) were screened for focused research. It was revealed that the addition of Fe lowered the energy barrier values for some of the elementary reaction steps, allowing the reaction to proceed more easily. And Ni − Fe/MgO showed greater advantages by possessing more stable energy barrier fluctuation intervals (ER1 − ER3) and the smallest CO2 dissociation energy barrier.

An ab-initio investigation of physical characteristics of GdSc1-xTMxO3(TM=Ti; x=0.25, 0.5, 0.75) for photo influenced (NIR)memory storage and allied devices

In the present study, we have computed the structural, electronic, and optical characteristics of pristine GdScO3 and GdSc1-xTMxO3 (TM = Ti; x = 0.25, 0.5, 0.75) for improved performance of Resistive Random Access Memory (RRAM) devices. All calculations have been performed using the Tran Balha-modified Becke Johnson (TB-mBJ) approximation within the framework of the WEIN2K simulation package. Herein, the effect of Ti-dopant (transition metal, i.e., TM) with varying concentrations has been observed, especially in tuning the energy band gap. The structural analysis of composites reveals structural stability and a significant reduction in bulk modulus with increasing dopant concentration, leading to enhanced electrical conductivity. The band structure analysis reveals that the band gap tends to decrease with increasing concentrations of Ti-dopant.As regards total density of states (TDOS), it has been found that with increasing concentrations of Ti, dopant extra states appear in the conduction band. This is the reason behind the formation of the conducting filaments (CF) within the active layer of RRAM devices. The partial density of states (PDOS) elaborates that for all studied composites, the formation of the conduction band (C.B.) and valence band (V.B.) is a consequence of the hybridization of Sc-3d, Gd-5d, and Ti-4d states, along with the minute contribution of O-2p states. Optical characteristics disclose the photoresponse of all studied composites, wherein GdSc0.25Ti0.75O3 exhibits wide range absorption, henceforth making it a making it a more suitable candidate for photoinfluencing, especially in near infrared (NIR) RRAM devices.

Density Functional Theory-Based Indicators to Estimate the Corrosion Potentials of Zinc Alloys in Chlorine-, Oxidizing-, and Sulfur-Harsh Environments.

Nowadays, biodegradable metals and alloys, as well as their corrosion behavior, are of particular interest. The corrosion process of metals and alloys under various harsh conditions can be studied via the investigation of corrosion atom adsorption on metal surfaces. This can be performed using density functional theory-based simulations. Importantly, comprehensive analytical data obtained in simulations including parameters such as adsorption energy, the amount of charge transferred, atomic coordinates, etc., can be utilized in machine learning models to predict corrosion behavior, adsorption ability, catalytic activity, etc., of metals and alloys. In this work, data on the corrosion indicators of Zn surfaces in Cl-, S-, and O-rich harsh environments are collected. A dataset containing adsorption height, adsorption energy, partial density of states, work function values, and electronic charges of individual atoms is presented. In addition, based on these corrosion descriptors, it is found that a Cl-rich environment is less harmful for different Zn surfaces compared to an O-rich environment, and more harmful compared to a S-rich environment.

First-Principles Analysis of the Effects of Halogen Variation on the Properties of Lead-Free Novel Perovskites AlGeX3 (X = F, Cl, Br, and I).

To commercialize optoelectronic products and perovskite-based solar cells, nontoxic inorganic cubic metal halide perovskites have gained popularity. This study presents the structural, mechanical, electronic, and optical properties of novel lead-free metal cubic halide perovskites AlGeX3 (X = F, Cl, Br, and I) using the first-principles Density Functional Theory (DFT) approach. The verification of the mechanical stability of all compounds is conducted through Born stability criteria and formation energy. All of the compounds in the elastic investigations exhibit anisotropy, ductility, and elastic stability. The electronic band structures estimated by HSE06 and GGA-PBE functional demonstrate indirect to direct band gap transformation after substituting the halide F with the halides Cl, Br, and I. The tunability of halide-dependent energy bandgaps and the underestimation of energy band gaps are also noticed for the studied compounds by comparing the results obtained from the GGA-PBE functional and HSE06 investigations. The origins of bandgap transformation as well as halide-dependent energy gap modulation are explained by both the partial and total density of states (PDOS and TDOS). The results presented here suggest that all the compounds show low reflectivity, a high absorption coefficient, and also high optical conductivity in the visible and UV regions, making these materials suitable for multijunctional solar cells. Also, these materials have a greater impact on other optoelectronic device applications. Compared to other compounds, the optical investigation reported here demonstrates that AlGeI3 exhibits excellent optical conductivity and absorption in the visible region.

Effect of Ca, Ba, Be, Mg, and Sr Substitution on Electronic and Optical Properties of XNb2Bi2O9 for Energy Conversion Application Using Generalized Gradient Approximation–Perdew–Burke–Ernzerhof

Bismuth layered structure ferroelectrics (BLSFs), also known as Aurivillius phase materials, are ideal for energy-efficient applications, particularly for solar cells. This work reports the first comprehensive detailed theoretical study on the fascinating structural, electronic, and optical properties of XNb2Bi2O9 (X = Ca, Ba, Be, Mg, Sr). The Perdew–Burke–Ernzerhof approach and generalized gradient approximation (GGA) are implemented to thoroughly investigate the structural, bandgap, optical, and electronic properties of the compounds. The optical conductivity, band topologies, dielectric function, bandgap values, absorption coefficient, reflectivity, extinction coefficient, refractive index, and partial and total densities of states are thoroughly investigated from a photovoltaics standpoint. The material exhibits distinct behaviors, including significant optical anisotropy and an elevated absorption coefficient > 105 cm−1 in the region of visible; ultraviolet energy is observed, the elevated transparency lies in the visible and infrared regions for the imaginary portion of the dielectric function, and peaks in the optical spectra caused by inter-band transitions are detected. According to the data reported, it becomes obvious that XNb2Bi2O9 (X = Ca, Ba, Be, Mg, and Sr) is a suitable candidate for implementation in solar energy conversion applications.

Gas‐Sensing Properties of NO on Ce‐Doped Zinc Oxide: A DFT Study

AbstractOne of the most prevalent pollutants that pollute the environment is nitrogen oxide (NOx). NO and NO2 gases, which are hazardous to both human health and the environment, are included in NOx. The rare earth element Ce doped metal oxide semiconductor (MOS) ZnO is employed to reveal their NO gas sensing properties. Based on density functional theory (DFT) calculations, the optimized surface of ZnO (0001), Ce‐doped ZnO (0001), adsorbate structure of NO, and adsorbate NO on the modified ZnO (0001) surface are obtained. The gas sensing properties are examined through adsorption energy, Bader charge analysis, charge density difference (CDD), charge transfer, band structure, total density of state (DOS), and partial density of states (PDOS). For the Ce‐doped ZnO (0001) surface the NO adsorption energy is more negative than the bare ZnO. From the observation of Bader charge analysis, the charge transfer value increases from the substrate to adsorbate after doping with Ce, which indicates that the Ce‐doped ZnO (0001) surface is more favorable for NO gas sensing. Favorable electronic properties and suitable adsorption energy of Ce‐doped ZnO can be a potential gas sensor for NO molecule. The obtained DFT results are also compared with the existing experimental results.

Investigating the adsorption performance of agricultural greenhouses hazardous gases on Rh doped HfX2 (X=S, Se) monolayers through DFT for potential gas sensor applications

This study uses density functional theory to study the adsorption performance of agricultural greenhouses hazardous gases on Rh doped HfX2 (X=S, Se) monolayers. After multiple geometric optimizations, the most stable adsorption configuration was found. The results indicate that the adsorption energy of Rh doped HfX2 monolayers is very stable for adsorbing small molecule gases. The change in the total density of states of the adsorption system reveals the transfer and recombination of electrons during the adsorption process, and the partial density of states helps to understand the interactions between bonding atoms. Molecular orbital analysis shows that LUMO is mainly concentrated near Hf atoms, while HOMO is mainly concentrated near X atoms, Rh atom, and gases. By calculating the work function, the interaction strength and electron transfer mechanism between the adsorbent and the metal surface are revealed. In addition, the recovery time indicates that HfX2 and Rh-HfSe2 are excellent adsorbents for these four gases at room temperature, but when HfS2 operates at 473 K, it will be an efficient and excellent gas sensor for the four gases. Thus, Rh-HfS2 can be a feasible resistance sensing material for Cl2 and SO2. This DFT results provide a theoretical basis for potential gas sensor applications of Rh doped HfX2 (X=S, Se) monolayers, leading to the design and development of more efficient greenhouse gas identification sensor devices.

Fast Reduction of 4-Nitrophenol and Photoelectrochemical Hydrogen Production by Self-Reduced Bi/Ti3C2Tx/Bi2S3 Nanocomposite: A Combined Experimental and Theoretical Study.

The distinctive properties of 2D MXenes have garnered significant interest across various fields, including wastewater treatment and photo/electro-catalysis. The integration of inexpensive semiconductor nanostructures with 2D MXenes offers a promising strategy for applications such as wastewater treatment and photoelectrochemical hydrogen production. In this study, we employed an in situ hydrothermal method to immobilize 1D Bi2S3 nanorods and self-reduced metallic bismuth nanoparticles (Bi NPs) onto Ti3C2Tx MXene nanosheets, resulting in the formation of a Bi/Bi2S3/Ti3C2Tx (0D/1D/2D) composite catalyst, which demonstrates an outstanding efficacy in both the reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) and photoelectrochemical hydrogen production. Remarkably, a 4-NP reduction efficiency of 100% was achieved only in 4 min with a reduction rate of 1.14 min-1, which is outstanding, and it is ∼3.8 times faster than pristine Bi2S3 nanorods (0.3 min-1). Furthermore, the photoelectrochemical assessment reveals that the Bi/Bi2S3/Ti3C2Tx catalyst displays remarkable hydrogen evolution reaction (HER) efficiency in an alkaline electrolyte. It exhibits a significantly lower overpotential and Tafel slope of 73 mV and 84 mV/dec, respectively, compared to pristine Bi2S3 nanorods, which are found to be 129 mV and 145 mV/dec under light illumination. The superior reduction performance of 4-NP and charge transfer mechanism is further investigated through density functional theory (DFT) calculations, alongside validation using various microscopic and spectroscopic techniques. Interestingly, the DFT analysis revealed modifications in the partial density of states of Bi2S3 within the band gap region due to the successful anchoring of Ti3C2Tx nanosheets and metallic Bi NPs, facilitating efficient charge transport and separation across the local junctions. Ultraviolet photoelectron spectroscopy provided insights into band alignment and interfacial charge transfer across the Bi/Bi2S3/Ti3C2Tx junction on a microscopic scale. This work is significant for the development of MXene-based hybrid catalysts, and it provides a deeper understanding of the reduction mechanism of organic pollutants and superior charge transport in the hybrid system for photoelectrochemical hydrogen production.

Activation of inert surface of monolayer MoS2 by transition metal and nitrogen co-doping to promote hydrogen evolution reaction

In this work, we systematically investigate the possible H adsorption sites, charge density difference, partial density of states, p-band center and Bader charge of transition metal (TM) and nitrogen (N) co-doped monolayer MoS2. The results show that the equilibrium of H adsorption and desorption can be achieved in TM-N co-doped monolayer MoS2. The ΔGH at the S site of Co-N co-doped system is −0.05 eV, which is better than that of traditional Pt site (ΔGH=-0.09 eV) and Mo site at the MoS2 edge (ΔGH=0.08 eV). This work has important implications for designing more efficient electrocatalysts.

Porphyrin like porous fullerene functionalized with Ga as an effective adsorbent for the removal of methylene blue from wastewater effluent

Removal of dyes is a significant aspect of environmental remediation to ensure clean water and atmosphere. In this study, we report Ga decorated porphyrin like porous fullerene (Ga@C24N24) for effective removal of cationic dye (methylene blue) using density functional theory calculations. The calculations show that the Ga are strongly anchored at the surface of the C24N24 system with stronger binding energies and larger positive charges. The molecular dynamics simulations evince that the Ga@C24N24 are thermally stable and withstand high temperatures as 500K. The application of Ga@C24N24 as adsorbent for the removal of MB dye shows that the dye could strongly adsorbed over the Ga@C24N24 surface with stronger electrostatic covalent bonds and larger adsorption energies (-2.71 and -1.89 eV for MB@Ga-C24N24 from N site and S site) compared to bare C24N24 system. The electron density difference, partial density of states, and atom in molecule analysis give evidence of the presence of stronger electrostatic covalent bonds between the Ga@C24N24 and MB. This stronger bonding leads to the chemisorption of MB over the Ga@C24N24 surface. The maximum uptake capacity analysis shows that the studied adsorbent can successfully adsorbed 6MB molecules. The solvation effect decreases the desorption time of the MB molecules from Ga@C24N24. These results show that this study will help the experimentalists to explore the Ga@C24N24 system as a new metalloid doped adsorbent for the removal of toxic pollutants from wastewater.

Investigation on the interface properties of Be-Al alloys via first-principles calculation

In this paper, the Be/Al pure interface is constructed using First-principles calculation. Among the six interface structures, the interface adhesion work calculation results show that the Be (001)/Al (100) interface has the largest adhesion work (2.48 J/m2), which proves that the Be (001)/Al (100) interface is the most stable interface structure. Also, the Be (001)/Al (100) composite interface structure doping elements of Ni, Ag, Co and Ge was constructed. The results of segregation heat and interface adhesion work calculation showed that the addition of Ni, Ag and Co was beneficial to the improvement of the Be (001)/Al (100) interface strength. The doping effect of Ag and Co is similar, followed by Ni, and the doping of Ge leads to the degradation of interface properties. The calculation results of the partial density of states (PDOS) and the charge density difference show that in the pure Be (001)/Al (100) interface structure, a metallic bond is formed between Be and Al atoms near the interface. With the introduction of doping elements, the charge between Be and Al atoms is redistributed. A stronger new metal bond of Be-X or Al-X (X=Ni, Ag, Co) is formed, but the doping of Ge elements forms a weaker Be-Ge metal bond, which is not conducive to the performance improvement of Be-Al alloys.

A Deep Analysis and Enhancing Photovoltaic Performance Above 31% with New Inorganic RbPbI3‐Based Perovskite Solar Cells via DFT and SCAPS‐1D

AbstractThe inimitable structural, electronic, and optical properties of inorganic cubic rubidium‐lead‐halide perovskite have obtained significant attention. In this research, novel rubidium‐lead‐iodide (RbPbI3)‐based perovskite solar cells incorporating Tin Sulfide (SnS2) is investigated as an efficient buffer layer, utilizing both Density Functional Theory (DFT) calculations and SCAPS‐1D simulator. Primarily, DFT is used to compute the bandgap, partial density of states (PDOS), and optical properties of the RbPbI3 absorber, which are then applied in the SCAPS‐1D simulator. An optimized Al/FTO/SnS2/RbPbI3/Au device is systematically studied. Additionally, the effect of various influencing factors are investigated such as layer bulk defect density, interface defect density, doping concentration, and thickness. The highest power conversion efficiency (PCE) of 31.11% is achieved for the SnS2 Electron Transport Layer (ETL), with a JSC of 32.47 mA cm−2, VOC of 1.10 V, and FF of 87.14% for the Al/FTO/SnS2/RbPbI3/Au structure. Characteristics of quantum efficiency (QE) are also analyzed. Therefore, SnS2 ETL demonstrates the robust potential for utilization in high‐performance photovoltaic cells based on RbPbI3 perovskite.

Impact of atomic packing and electronic structure on icosahedral short-range order and glass-forming ability of Zr–Cu metallic glasses

ABSTRACT Chemical and topological short-range ordering are important for glass formation in metallic alloys. Yet, it remains little understood from the viewpoint of the electronic bonding among the constituent elements of the alloys. In this work, we study CuxZr100−x, (46 ≤ x ≤ 70) metallic glasses, where the atomic packing efficiency and the electronic structure of the full icosahedra, the key short-range order structures, have been investigated in detail. To capture a realistic picture of the electronic bonding in the icosahedra in the as-quenched metastable state, DFT study of the electronic structure of the icosahedra extracted from classical molecular dynamics simulation is carried out. Results for the CunZr13−n , (4 ≤ n ≤ 9) clusters reveal that Cu6Zr7, Cu7Zr6 and Cu8Zr5 are the most abundant, electronically stable in Cu50Zr50 , Cu58Zr42 and Cu64Zr36, respectively. These three clusters also exhibit pseudo-gap in the density of states at the Fermi level – a feature linked with glass-forming ability according to the nearly-free electron approach. The partial density of states demonstrates the effect of small changes in the stoichiometry of the clusters on the s, p and d states of Cu and Zr in Cu–Cu and Cu–Zr bonding and hence, the stability of the clusters.

Theoretical investigation of cobalt cluster size on adsorption kinetics in Fischer-Tropsch synthesis

In this study, the particles of cobalt with different sizes were simulated by Materials Studio software then the adsorption of H2, CO, and CH4 and its components (CH, CH2, CH3) as Fischer-Tropsch synthesis monomers were investigated using Density-functional theory. The results showed that the suitable sites for the adsorption of CO, H2 and monomers in Fischer-Tropsch synthesis are affected by the size of cobalt clusters. Increasing in the size of the cobalt cluster, the number of suitable sites for adsorption of the species decreases. In general, H2 adsorption energy decreases with increasing cobalt cluster size because larger clusters tend to have a less reactive surface due to increased coordination number and reduced surface charge density. On the other hand, CO adsorption energy tends to increase with cluster size because the larger clusters can accommodate the linear CO molecule more effectively due to their extended surface area. With considering the deformation of adsorbed species, Mulliken charge result, density of states and partial density of states, it could be stated that all species were chemically adsorbed on the surface of clusters, except CH4 that was adsorbed on Co-10 and Co-18 clusters is physically. Kinetic parameters for H2 and CO adsorption were calculated considering the change in cobalt cluster size.

MXene 2D Ti3C2Tx production and spin-orbit effect (SOI) of Ti3C2(OH)2 in the Electronic Structure

Research on new-generation materials to meet the energy needs has begun to attract attention. Energy storage in materials is a general research subject. As a result of the reaction of MAX phase 312 Ti3SiC2 powder with hydrofluoric acid, a new 2D nanosized layered powder called MXene, similar to graphene, was obtained. MXenes, which have been studied in various sectors, especially energy, have attracted the attention of researchers owing to their multilayered structure. When Ti3SiC2 powder was treated with hydrofluoric acid (HF), an accordion-like two-dimensional Ti3C2Tx MXene structure was formed. In MXenes, surface coatings such as –O,–OH, and –F groups, which determine and affect various aspects of 2D materials, such as conductivity, constitute the application area. In this study, Ti3C2(OH)2–O and/or–OH surface terminations were examined using density functional theory (DFT) with the effect of hydrofluoric acid etching time. X-ray diffraction (XRD) and scanning electron microscopy (SEM and FESEM) were used to examine the MXene-phase Ti3C2Tx powder and first-principles calculations were performed. The structural and electronic properties of MAX and MXene compounds were obtained. The spin-orbit effect (SOI) was examined in the electronic structure of MXene. The total and partial densities of states (DOS) with and without spin orbit were calculated.

Insight into the optoelectronic, and thermoelectric properties for zinc-based TMCs: First principle-based study

In the present study, a comparative investigation was carried out related to the structural, optical, electronic, and thermoelectric nature of three different structural phases for Zinc-based binary chalcogenide material. The newly advanced TB-mBJ (Trans-Blaha modified Becke-Johnson) scheme under the framework of the well-known density functional theory was used to obtain improved and accurate electronic properties and bandgap results. The bandgap calculations show a direct band transition nature having gap values of 1.07 eV, 1.10 eV, and 2.10 eV, for the cubic Rocksalt, the hexagonal wurtzite, and the tetragonal structures of the material respectively. The valence band maxima and the conduction band minima are both positioned at the matching Γ-point revealing a direct band type of behavior in the three studied phases. The computed total and the partial density of state visualize being shifted continuously to high values along the energy axis. The linear optical parameters the dielectric constant ε(ω), the Absorption coefficient, the Energy loss function, the Reflectivity, the Refractive indices, and Extinction coefficients are resolved in detail. The static dielectric constant ε1(0) for the corresponding, α, β and γ-phases of ZnSe decreases due to the bandgap increasing from α - γ phase with an increase in the energy above zero values. The thermoelectric nature of these three different phases is well investigated and discussed in detail. The current work can be a qualitative theoretical study associated with these different phases' structural, optoelectronic, and thermoelectric behavior and their effective technological applications.