Semiconductor Characteristics Research Articles

Efficiency improvement of CsSnI3 based heterojunction solar cells with P3HT HTL: A numerical simulation approach

Recently, lead free CsSnI3 based solar cells are gaining popularity among researchers due to their outstanding semiconducting characteristics. To improve the efficiency of the recently suggested ITO/ZnMgO/CsSnI3/P3HT/Au solar cell and examine the effects of the five HTL such as (P3HT, PEDOT:PSS, PTAA, MoO3, CFTS) and ZnMgO as ETL via SCAPS-1D on key performance indicators like PCE, FF, JSC and VOC is the main purpose of this works. The effects of thickness variation, carrier density, each layer’s interface defect, bulk defect density, operating temperature, and front and rear electrode placement have been studied. The PCE, VOC, JSC, and FF have shown 7.03 %, 0.32 V, 33.76 mA/cm2, and 62.50 %, respectively with reference structure’s (ITO/ZnMgO/CsSnI3/Au). The highest PCE, VOC, JSC, and FF is improved to 17.04 %, 0.67 V, 35.61 mA/cm2, and 71.39 %, respectively by adding P3HT layer as a HTL with proposed structures (ITO/ZnMgO/CsSnI3/P3HT/Au) then other four HTL (PEDOT:PSS, PTAA, MoO3, CFTS).

Unlocking low-concentration NH3 gas sensing: An innovative MOF-derived In2O3/Co3O4 nanocomposite approach

Ammonia (NH3) is an odorless gas with a pungent smell that can affect health differently based on exposure and concentration. In this study, indium oxide was decorated with cobalt oxide (In2O3/Co3O4) flower-like nanocomposites (NFs) as gas-sensitive materials, revealing p-type semiconducting characteristics. The detection of ammonia (NH3) at low concentrations is a significant challenge for chemoresistive gas sensors. Porous Co3O4 nanoflowers were combined with In2O3 nanoparticles to form p-n heterojunctions for NH3 detection. The p-n heterojunction effect and the capability of the sub-valent band to hold vacancies within In2O3 nanoparticles effectively inhibit electron-hole recombination and extend the carrier lifetime. The In2O3/Co3O4 = 0.04 ratio-based gas sensor exhibited excellent selectivity, achieving a low detection limit of 500 ppb for NH3 at 250 °C. The rapid diffusion of gas within the porous Co3O4 NSs and In2O3 nanoparticles accounted for the high response (7.72) and fast response/recovery time (92 s/51 s) of the In2O3/Co3O4-based gas sensor to 10 ppm NH3. This study presents a method for fabricating NH3 gas sensors with trace-level detection capabilities by adjusting the band structure of nanoparticles and three-dimensional metal-oxide nanostructures.

Layer-dependent topological surface states in BiSb

The emergence of topological materials has changed the understanding of their electronic and magnetic properties. This work investigated the structural and electronic properties of bulk and a few layers of BiSb material. Interestingly, only the bulk and monolayer systems present semiconductor characteristics. From two monolayers onwards, a semi-metallic character is found. This semi-metallic behavior is due to valance and conduction bands crossing the Fermi level near the Γ point. These band crossings are related to topological surface states, which are achieved without inducing strain into the system, contrary to their bulk and monolayer counterparts. Defects, like deformations, vacancies, or doping, are expected not to affect the surface states. As a probe of concept, the biaxial strain was induced in BiSb surfaces, making no changes in the surface states. These robust surface states are desirable for constructing magnetic-topological junctions for new-generation solid-state storage applications.

Tuning band gaps in lead chalcogenides under pressure: implications for infrared detection applications

This study employs first-principle calculations within density functional theory (DFT) to explore the structural, electronic, optical, and thermoelectric properties of lead chalcogenides (PbS, PbSe, and PbTe). The investigation focuses on their potential application as infrared photodetectors, leveraging their narrow-band gap semiconductor characteristics. The influence of pressure on the band gap and various electronic, optical, and thermoelectric properties is thoroughly analyzed. The calculated band gap values for PbS, PbSe, and PbTe are determined to be 0.29 eV, 0.18 eV, and 0.18 eV, respectively, aligning well with experimental data. Notably, the study reveals non-linear changes in band gap values under pressure, with phase transitions observed at specific pressure thresholds in PbS and PbSe, but not in PbTe. Under varying pressure conditions, the optical peaks shift towards lower energy levels with increased intensity. The static dielectric constant of PbS, PbSe, and PbTe exhibits distinct variations within pressure ranges of 0–8 GPa. Transport coefficients (S, σ, ke) are calculated using semi-classical Boltzmann theory across different temperatures and pressures, indicating that heavier compounds exhibit higher electrical and thermal conductivity values. At 300 K, the maximum ZT values are determined to be 0.85, 0.8, and 0.52 for PbS, PbSe, and PbTe, respectively. The study suggests enhanced thermoelectric properties of these structures at lower temperatures, particularly highlighting PbS and PbSe as promising candidates for thermoelectric applications below 500 K. Exploring the impact of pressure on the thermoelectric parameters of lead chalcogenides reveals interesting trends, with PbTe demonstrating higher thermoelectric efficiency under increased pressure compared to PbS and PbSe. These findings provide valuable insights into the potential applications and performance of lead chalcogenides in IR detection and thermoelectric systems.

The electronic and optical properties of graphdiyne modulated by adsorption of lithium: A first-principles calculation

To explore a novel two-dimensional semiconductor material with tunable bandgap, the adsorptive, electronic, and optical behaviors of lithium (Li) adsorption on graphdiyne (GDY) are studied by employing density functional theory based on first-principles calculations. The results demonstrate that Li adsorption on GDY exhibits high adsorption energy and a proper migration energy barrier, both of which are favorable for facilitating Li adsorption and desorption. Upon Li adsorption, charge transfer occurs from Li to C atoms along the C chain containing alkyne bonds, transforming the systems from p- to n-type semiconductors with the band gap decreasing slightly. Notably, the flexible adsorption/desorption capability of Li on GDY enables an adjustable and reversible change of decreasing/increasing the band gap through the change of the external field. Meanwhile, Li migration primarily occurs between the equivalent A sites, preserving the stable semiconductor characteristics of the system during the Li migration process. Additionally, the absorption coefficient and reflectivity for GDY with Li adsorption decrease in the infrared and visible regions, while maintaining high in the near ultraviolet range. In summary, GDY is not only a promising candidate for fast-charging/discharging Li-ion batteries, but also provides innovative valuable insights for applications in tunable optoelectronic devices.

Direct bandgap quantum wells in hexagonal Silicon Germanium

Silicon is indisputably the most advanced material for scalable electronics, but it is a poor choice as a light source for photonic applications, due to its indirect band gap. The recently developed hexagonal Si1−xGex semiconductor features a direct bandgap at least for x > 0.65, and the realization of quantum heterostructures would unlock new opportunities for advanced optoelectronic devices based on the SiGe system. Here, we demonstrate the synthesis and characterization of direct bandgap quantum wells realized in the hexagonal Si1−xGex system. Photoluminescence experiments on hex-Ge/Si0.2Ge0.8 quantum wells demonstrate quantum confinement in the hex-Ge segment with type-I band alignment, showing light emission up to room temperature. Moreover, the tuning range of the quantum well emission energy can be extended using hexagonal Si1−xGex/Si1−yGey quantum wells with additional Si in the well. These experimental findings are supported with ab initio bandstructure calculations. A direct bandgap with type-I band alignment is pivotal for the development of novel low-dimensional light emitting devices based on hexagonal Si1−xGex alloys, which have been out of reach for this material system until now.

Structure-Property Correlations in CZTSe Domains within Semiconductor Nanocrystals as Photovoltaic Absorbers.

Semiconductor nanocrystals (NCs) are promising materials for various applications. Two of four recently identified CuαZnβSnγSeδ (CZTSe) domains demonstrate metallic character, while the other two exhibit semiconductor character. The presence of both metallic and semiconductor domains in one NC can hugely benefit future applications. In contrast to traditional band gap studies in the NC community, this study emphasizes that NC domain interfaces also affect the electronic properties. Specifically, the measured band gap of a tetrapod-shaped CZTSe NC is demonstrated to originate from two specific domains (tetragonal I and monoclinic P1c1 Cu2ZnSnSe4). The heterojunction between these two semiconductor domains exhibits a staggered type-II band alignment, facilitating the separation of photogenerated electron-hole pairs. Interestingly, tetrapod NCs have the potential to be efficient absorber materials with higher capacitance in photovoltaic applications due to the presence of both semiconductor/semiconductor interfaces and metal/semiconductor "Schottky"-junctions. For the two photo-absorbing domains, the calculated absorption spectra yield maximum photon-absorption coefficients of about 105 cm-1 in the visible and UV regions and a theoretical solar power conversion efficiency up to 20.8%. These insights into the structure-property relationships in CZTSe NCs will guide the design of more efficient advanced optical CZTSe materials for various applications.

Investigation of thermodynamic, magnetic, structural and electronic properties of full-Heusler Co2TiZ (Z=Si,Ge,Sn) alloys

Our expedition into the domain of materials science was an immersive journey, where we tapped into the dynamic synergy between density functional theory (DFT) and the FP-LAPW method. Guided by the enigmatic allure of full-Heusler Co2TiZ (Z=Si, Ge, Sn) alloys, our inquiry embarked on a quest marked by extensive analysis and profound discovery. Throughout this meticulous odyssey, we meticulously unraveled the complex tapestry woven by the structural, magnetic, and electronic properties inherent in both cubic CuHg2Ti-type and AlCu2Mn-type structures. Among the myriad revelations unearthed in our expedition, none stood as starkly as the remarkable stability exhibited by the ferromagnetic state, a stark departure from its nonmagnetic counterpart. This stability was further underscored by the presence of integer magnetic moments, serving as a defining characteristic of the ferromagnetic state. As our journey into the heart of materials science progressed, we peeled back layers of complexity to reveal a fascinating dichotomy within the density of states and band structure. Here, we witnessed a symphony of contrasting behaviors: while majority spins embraced semiconductor characteristics, minority spins danced to the metallic tune, painting a vivid portrait of the alloys' intrinsic half-metallic essence. Leveraging the GGA-PBE methodology, our investigation meticulously probed both fundamental and half-metallic gaps, thus unveiling a comprehensive portrait of the materials' electronic landscape. Moreover, our inquiry meticulously preserved a direct band gap at the X → X point, an essential facet imbued with profound implications for the materials' optoelectronic attributes. These insights, far from being confined to the realm of academic curiosity, serve as catalysts for transformative progress in materials design and optimization. By unraveling the intricate interplay between structure and electronic behavior, our findings lay a sturdy foundation for pioneering applications across diverse fields such as spintronics, catalysis, and energy conversion. In summation, our odyssey stands as a beacon guiding the way toward a new epoch of functional materials, poised to transcend the boundaries of technological innovation and unleash unprecedented capabilities across multifarious domains.

Anion replacement effect on the structural, magnetoelectronic, and optical features of all inorganic halide double perovskites K2LiMoX6 (X= Br, I) for spintronic and optical devices

Herein, the geometrical, magnetic, optoelectronic, thermoelectric features of K2LiMoX6 (X = Br, I) have been simulated by DFT. The FP-LAPW approach is employed via Wien2k software. To confirm the thermodynamic and structural stability of the K2LiMoX6 (X = Br, I) compounds, the tolerance factor (τ) and formation enthalpy are calculated. The predicted spin-polarized band structure (BS) and density of states (DOS) display p-type semiconductor character via direct band gap at X-X symmetry points in both spin versions. The ferromagnetic (FM) character was confirmed from magnetic moments (MTot) which are 3.00090, and 3.00014 μB for K2LiMoBr6, and K2LiMoI6, correspondingly. The materials light absorbance was observed in the range of visible to ultraviolet (UV) zone, thereby enhancing their significance for photocell and optoelectronic devices. In addition, both halides exhibit optimal figure of merit (ZT) which make these materials as promising candidates for efficient heat energy conversion technologies. The outcomes of the studied compounds provide a new path for researchers for the applications of spintronic and optical gadgets.

Colorless Near-Infrared Absorbing Dyes Based on B-N Fused Donor-Acceptor-Donor π-Conjugated Molecules for Organic Phototransistors.

The introduction of a colorless function to organic electronic devices allows responses to light in the near-infrared (NIR) region and is expected to broaden the applications of these devices. However, the development of a colorless NIR dye remains a challenge due to the lack of a rational molecular design for controlling electronic transitions. In this study, to suppress the π-π* transitions in the visible region, polycyclic donor-acceptor-donor π-conjugated molecules with boron bridges (Py-FNTz-B and IP-FNTz-B) are designed and synthesized, which contain pyrrole or indenopyrrole as donor units with fluorinated naphthobisthiadiazole (FNTz) as an acceptor unit. The pyrrole end-capped Py-FNTz-B shows an absorption band in the NIR region without distinct visible-light absorption, which has led to the establishment of colorless characteristics. The indenopyrrole end-capped IP-FNTz-B shows a narrow optical energy gap of 0.87eV in films. Time-resolved microwave conductance and field-effect transistors demonstrate the semiconducting characteristics of these molecules, and Py-FNTz-B-based devices function as NIR phototransistors. Theoretical analyses indicate that the combination of a polyene-like electronic structure with orbital symmetry is important to obtain NIR wavelength-selective absorption. This study suggests that a molecular design based on electronic structures can be effective in the development of colorless NIR-absorbing dyes for organic electronics.

Effect of surface composition on the stability of Ti- and V-based oxycarbide and oxynitride MXenes

Oxycarbide MXenes were recently experimentally identified, opening up the possibility of a vast majority of carbon-based MXenes synthesised to date being in fact oxycarbides, wherein some substitutional oxygen atoms are present amid the layers that were previously thought to contain carbon only. Here, using an approach based on density-functional theory, we study the structural, energetic and electronic properties of subsurface substitutional oxygen atoms on the X layers of MXenes of the form M2XT2, with M = Ti, V; X = C, N; and T = none, O or F. According to the calculations, subsurface O is thermodynamically stable in any concentration on all the analysed MXenes.Subsurface substitutional O atoms in the Ti2C MXene are thermodynamically driven towards the surface, leaving behind vacancies and creating local O surface terminations. Given that this process involves a very low energy barrier, we predict that, under conditions suitable for eliminating the surface termination of MXenes, many vacancies on the layers of X atoms should occur.The O-terminated carbide MXenes, Ti2CO2 and V2CO2, are stable with their hexagonal symmetry up to a threshold amount of subsurface O, around 75 %, which is above the maximum experimentally observed concentration, 65 %. The F surface termination stabilizes the hexagonal structure of MXenes, which no longer distort regardless of the presence and amount of subsurface oxygen. This suggests that MXene synthesis routes based on fluorine-containing compounds are the most indicated for synthesising nitride MXenes.The PBE functional predicts the semiconductor characteristics of the Ti2CO2 MXene to be lost in the presence of subsurface O, even a percentage as low as 6 %, the lowest considered in this work. The hybrid HSE06 functional predicts the oxycarbide material to remain a semiconductor, but with a significantly lowered band gap energy with increasing substitutional O content. Nevertheless, both functionals agree that the mixture of C and O atoms between the Ti layers of the Ti2CO2 MXene increases its conductivity. To the best of our knowledge, this MXene has never been confirmed experimentally to behave as a semiconductor probably because the real samples of this MXene contain subsurface oxygen.

Using scalable computer vision to automate high-throughput semiconductor characterization

High-throughput materials synthesis methods, crucial for discovering novel functional materials, face a bottleneck in property characterization. These high-throughput synthesis tools produce 104 samples per hour using ink-based deposition while most characterization methods are either slow (conventional rates of 101 samples per hour) or rigid (e.g., designed for standard thin films), resulting in a bottleneck. To address this, we propose automated characterization (autocharacterization) tools that leverage adaptive computer vision for an 85x faster throughput compared to non-automated workflows. Our tools include a generalizable composition mapping tool and two scalable autocharacterization algorithms that: (1) autonomously compute the band gaps of 200 compositions in 6 minutes, and (2) autonomously compute the environmental stability of 200 compositions in 20 minutes, achieving 98.5% and 96.9% accuracy, respectively, when benchmarked against domain expert manual evaluation. These tools, demonstrated on the formamidinium (FA) and methylammonium (MA) mixed-cation perovskite system FA1−xMAxPbI3, 0 ≤ x ≤ 1, significantly accelerate the characterization process, synchronizing it closer to the rate of high-throughput synthesis.

Insight into structural, electronic, optoelectronic, dynamic, elastic, thermal and magnetic properties of pure and doped LiMgSb by nitrogen: Ab-initio calculations

In this work, ab-initio simulation has been conducted to explore and compare various properties, structural, electronic, optoelectronic, dynamic, elastic and magnetic of the pure bulk unit cell of LiMgSb and substituted by nitrogen (N). Herein, we have optimized the lattice parameter of the structure using the both approximations, generalized gradient approximation (GGA) and self-interaction correction (SIC), finding values of 6.9 and 6.7 Å, respectively. Additionally, the undoped system exhibits characteristics of a non-magnetic P-type semiconductor. The forbidden band of the compound is an indirect one at Γ-X points, aligning with existing literature, and measuring 0.742 eV and 0.95 eV under the GGA and SIC approximations, respectively. We have also investigated how the bandgap varies with the lattice parameter to analyze the influence of atomic interactions on the electronic band structure. Further analyses include the calculation of the energy photon wavelength and refractive index corresponding to the pure LiMgSb band gap. The electronic and dynamic stabilities of the compound have been confirmed through calculations of formation energies and phonon dispersion and total density of states. The bulk modulus, elastic constants, Debye temperature and melting temperature have been determined, indicating elastic stability of the system. Moreover, substitution doping the compound with N in different antisites positions with various concentrations has revealed ferromagnetic stability in Li1-xNxMgSb and LiMg1-xNxSb. Emphasis has been placed on the half-metallic behavior of the doped alloys, with an estimation of the Curie temperature utilizing mean field theory. Hence, the predicted compounds hold potential for multifaceted applications in spintronics and optoelectronics.

MgNiO2 as a Ceramic Additive To Improve the Durability of Lithium Metal Anode.

Ceramic materials are the most popular additives to regulate the reinless interfacial reaction between lithium and the electrolyte by strengthening the SEI layer or tuning lithium deposition. Here, we propose an exceptional material, MgNiO2, abbreviated as MN, which can improve the durability of lithium metal anode. Since it is undecomposed up to 0 V vs Li/Li+, the MN's particles give some semiconductive characteristics to the SEI layer to tune the interfacial reactions. The addition of MgNiO2 in the protective films lowers interfacial resistance, which is responsible for the improved durability of Li|Cu cells: ∼210 cycles, which is 4 times longer than that of the control. Furthermore, this ceramic is used to modify the carbon film woven with carbon nanofibers (CNF @ MN). The cells with this modified 3-D host present excellent operational lives, as high as ∼2400 h in Li|Li symmetric cells and ∼280 cycles in the Li|NCM811 cells. Our approaches demonstrate that MN is an effective ceramic for stabilizing the lithium anode. It also indicates that the inert nature of the semiconductor to lithium is worth exploring thoroughly.

Charge engineering in black phosphorene with tunable electronic structures as efficient oxygen evolution electrocatalyst

The unique electronic structure of layered black phosphorus (BP) makes it an ideal candidate material for electrocatalytic oxygen evolution reaction (OER). Charge doping effectively improves the environmental stability and catalytic activity of BP by providing electron transfer channels and reducing charge transfer barrier. Therefore, based on the first principles calculation, this paper theoretically discusses how the intrinsic charge doping without introducing impurities changes the electronic structure and improves the catalytic activity of BP. It is found that charge engineering can effectively regulate and change the electronic structure and work function by stimulating the hybridization between different P-p orbitals, while maintaining the direct bandgap semiconductor characteristics of monolayer BP system. More importantly, in the catalytic process of OER, electrons and hole doping as free charges provide different donor and acceptor energy levels for the system depending on the doping concentration, and affect the adsorption capacity of monolayer BP to different reaction intermediates. At a certain doping concentration, the carrier mobility increases significantly, and the optimal Gibbs free energy and overpotential can be achieved in monolayer BP. These results provide new opportunities and possibilities for designing charge-engineered BP catalysts with adjustable electronic structure and excellent OER activity.

Achieving High Operating-Temperature Self-powered X-Ray Detection in Multilayered Hybrid Perovskites through Arylamine Intercalation.

Polar metal halide hybrid perovskites (PHPs) that exhibit outstanding bulk photovoltaic effect (BPVE), excellent semiconductor features, and strong radiation absorption ability, have shown prominent advantages in highly sensitive direct X-ray detection. However, it is still a challenge to explore PHPs with high BPVE temperature ranges, answering the demand of developing thermally stable passive X-ray detection. Herein, by intercalating arylamine into lead tribromide and inducing order-disorder phase transition, a 2D multilayered PHPs (BZA)2(MA)Pb2Br7 (BZPB, BZA = benzylamine, MA = methylamine) is synthesized. BZPB crystallizes in a polar space group Aea2 at a low-temperature phase and demonstrates a significant open-circuit of 0.3V deriving from BPVE under X-ray irradiation. Meanwhile, the strong X-ray absorption coefficient and outstanding carrier transport capability of the bilayered lead halide framework associated with the polar BPVE give BZPB excellent X-ray detection abilities. At 0V bias, the impressive sensitivity of BZPB is 98 µC Gy-1 cm-2. Importantly, the introduction of the rigid BZA ring increases the energy barrier of phase transition and thus dramatically enhances the X-ray detection operating temperature of BZPB up to 409 K without significant performance degradation. This work strongly reveals the great potential of rational design of metal halide hybrid perovskites for X-ray detection applications.

Optimizing charge transport in hybrid GaN-PEDOT:PSS/PMMADevice for advanced application

Organic–inorganic hybrid light-emitting devices have garnered significant attention in the last few years due to their potential. These devices integrate the superior electron mobility of inorganic semiconductors with the remarkable optoelectronic characteristics of organic semiconductors. The inquiry focused on analyzing the optical and electrical properties of a light-emitting heterojunction that combines p-type GaN with organic materials (PEDOT, PSS, and PMMA). This heterojunction is an organic–inorganic hybrid. The procedure entailed utilizing a spin-coating technique to apply a layer of either poly(methyl methacrylate) (PMMA) or a mixture of PMMA and poly(3,4ethylenedioxythiophene)-poly(styrene sulfonate) (PEDOT: PSS) onto an indium tin oxide (ITO) substrate. Subsequently, different Nd:YAG laser pulses (200, 250, and 300 pulses) were used to administer a GaN inorganic layer onto the prepared organic layer using a pulsed laser deposition approach. Subsequently, the thermal evaporation technique was employed to deposit an aluminum electrode on the top of the organic and inorganic layers, while laser pulses were fine-tuned for optimal performance. The Hall effect investigation verifies the p-type conductivity of the GaN material. The electroluminescence studies confirmed the production of blue light by the GaN-based devices throughout a range of voltage situations, spanning from 45 to 72 V.

Synthesis, characterization, and OFET characteristics of p-type organic semiconductors incorporating diketopyrrolopyrrole and thiadiazole-quinoxaline acceptors

Synthesis, characterization, and OFET characteristics of p-type organic semiconductors incorporating diketopyrrolopyrrole and thiadiazole-quinoxaline acceptors

An environmentally-friendly approach to monovalent Cu-doped ZnS: Physicochemical characterization and photocatalytic activity

Certain semiconducting species suffer from the lack of optical activity in the visible region of electromagnetic spectrum, due to large band gap. The integration of various dopants has been widely used in order to generate additional electron transitions and subsequently lead to red-shifted absorption spectrum and enhanced photon harvesting in the visible-NIR region. Herein, a facile two-step environmentally-friendly approach was employed to integrate monovalent Cu species onto ZnS lattice. The study was set to assess the effect of Cu doping in Zinc Sulfide lattice on optical and photocatalytic properties. The theoretical weight fraction of the dopant ranged between 0% and 50%. The physicochemical characterization of either neat semiconductors (ZnS and Cu2O) or Cu-doped ZnS hybrids was performed by using X-ray diffraction (XRD), Scanning electron microscopy (SEM), Raman, X-ray photoelectron spectroscopy (XPS), X-ray induced Auger electron spectroscopy (XAES) and Diffuse reflectance spectroscopy (DRS). XPS provided some enhanced understanding about the chemical speciation of the hybrid materials. This information was strongly supported by Raman analysis. The optimized Cu-doped ZnS hybrid demonstrated enhanced photocatalytic activity towards the degradation of Orange G dye, under UV irradiation.

Iridium's influence on the structural, electronic and mechanical characteristics of ZrCo1-xIrxSb half-heusler alloys

Structural, electronic and mechanical properties ofZrCo1−xIrxSbHalf-Heusler alloys with varying x concentrations (x = 0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1) were studied by performing the exchange-correlation (XC) energy evaluated using the local density (LDA) and generalized gradient (GGA) approximations. The calculated lattice constant, bulk modulus, and band gap energy of the ternary alloy show good agreement with previous theoretical predictions. The results indicate that an increase in Ir atom concentration in the alloy leads to an enlargement of the lattice constant (from 6.10 to 6.36 Å) and bulk modulus (from 138.09 to 149.70 GPa), resulting in increased volume and hardness of the compound. Moreover, the Engel-Vosko generalized gradient approximation (EVGGA) and modified Becke-Johnson (mBJ) schemes were employed to improve the calculations of the band structure and density of states. The studied alloys exhibit semiconductor characteristics, with a direct band gap for both x = 0.75 and x = 0.875 concentrations and an indirect band gap for the rest of the concentrations. The computed elastic constants for ZrCo1−xIrxSb alloys satisfy the requirements for mechanical stability. The VRH approximations have been used to determine the bulk modulus, shear modulus, Young's modulus, Poisson's ratio and Hardness. In addition, we also determined the anisotropy factor, sound velocities and Debye temperature.