Narrow Band Gap Research Articles

Metal chalcogenide electron extraction layers for nip-type tin-based perovskite solar cells

Tin-based perovskite solar cells have garnered attention for their biocompatibility, narrow bandgap, and long thermal carrier lifetime. However, nip-type tin-based perovskite solar cells have underperformed largely due to the indiscriminate use of metal oxide electron transport layers originally designed for nip-type lead-based perovskite solar cells. Here, we reveal that this underperformance is caused by oxygen vacancies and deeper energy levels in metal oxide. To address these issues, we propose a metal chalcogenide electron transport layer, specifically Sn(S0.92Se0.08)2, which circumvents the oxygen molecules desorption and impedes the Sn2+ oxidation. As a result, tin-based perovskite solar cells with Sn(S0.92Se0.08)2 demonstrate a VOC increase from 0.48 – 0.73 V and a power conversion efficiency boost from 6.98 – 11.78%. Additionally, these cells exhibit improved stability, retaining over 95% of their initial efficiency after 1632 h. Our findings showcase metal chalcogenides as promising candidates for future nip-type tin-based perovskite solar cell applications.

Visible-light photocatalytic performance of SrTiO3 nanoparticles modified with cobalt.

In this article, an experimental study on the photocatalytic performance of SrTi1-yCoyO3 nanoparticles (with y = 0.0, 0.03, 0.06, and 0.09) synthesized by the Pechini-type sol-gel method is presented. The crystalline structure analysis revealed that all the samples exhibited the cubic perovskite phase of SrTiO3. In particular, the SrTi0.91Co0.09O3 sample was found to consist of rough spherical-like particles with an average size of 26 ± 0.5 nm. Cobalt ions with 2+ and 3+ oxidation states are responsible for modifying the electronic band structure of the semiconductor and a narrowing of optical band gap from 3.1 to 1.08 eV. The resulting Co-doped SrTiO3 nanoparticles exhibited photocatalytic activity under visible light due to their enhanced light absorption, effective charge transport and effective surface chemisorption. In particular, the SrTi0.91Co0.09O3 sample exhibited the highest photocatalytic activity with 91% degradation efficiency of methylene blue dye within 120 min of simulated solar irradiation.

Decorating Cu2O with Copper Metal (Cu) through Facile Electrochemical Deposition for Methylene Blue Degradation

Cuprous oxide (Cu2O) thin film was decorated with copper metal (Cu) by the simple electrochemical deposition method. This study was motivated to improve the role of Cu as a co-catalyst due to the narrow band gap energy of known photocatalyst Cu2O. Cu was electrodeposited on Cu2O thin film with a substrate of indium tin oxide (ITO) at a voltage of -0.3V and a temperature of 60 °C in CuSO4 (pH 10) under a magnetic stirrer. The structure, phase, and morphology of Cu2O/Cu were characterised by X-ray diffraction, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. The electrocatalytic performance of Cu2O/Cu was recorded using linear sweep voltammetry and electrochemical impedance spectroscopy. XRD and SEM results show Cu was successfully deposited covering Cu2O. The current density of Cu2O/Cu increased by 2.7041 mA/cm2 confirming the lower charge current resistance of 2.48 kΩ. The Cu-decorated Cu2O demonstrated an improved photocatalytic activity, as shown by the increase of MB degradation from 46.33% to 50.87%. It was believed from characterisations that Cu deposition leads to more dense carriers and charge transfer, hence higher photocatalytic activity towards MB degradation than bare Cu2O thin film.

LiLnGeS4 (Ln=La-Nd): Designing High Performance Infrared Nonlinear Optical Sulfides through "Band Reformation of AGS".

AgGaS2 (AGS) is the most commonly used commercial infrared nonlinear optical (IR NLO) material. However, AGS has a narrow band gap (Eg=2.58 eV) and a low laser-induced damage threshold (LIDT), primarily attributed to its mobile liquid-like Ag+ constituent and the unstable Ag-S chemical bond. Herein, we propose a "band reformation of AGS" strategy, which leads to the successful syntheses of four lanthanide sulfides, LiLnGeS4 (Ln=La-Nd), crystalizing in an asymmetric Ama2 structure. LiLaGeS4 demonstrates that eliminating the presence of Ag-4d band increases the Eg to 3.32 eV and enhances the LIDT (14-29×AGS, measured by both powder and single crystal); while increasing the nonbonding density of states of the S-3p band enhances the 2nd-nonlinear optical coefficient (1.06×AGS). Besides, the bond length discrepancy between [LiS4], [GeS4] and [LaS8] units leads to a moderate birefringence (Δn=0.052). Such a unique structure further results in extremely small thermal expansion with αL=0.41-1.74×10-5 K-1, along different crystallographic axes. Our theoretical studies indicate that the synergy of the structure building units contribute to the second harmonic generation performance. These results suggest that the "band reformation of AGS" strategy provides effective guidance to discover new NLO crystals with optimized performance.

Influence of PCBM Nanocrystals on the Donor-Acceptor Polymer Ultraviolet Phototransistors

Organic phototransistors, renowned for their exceptional biocompatibility, hold promise in phototherapy for tracking the efficacy of photosensitive drugs within treatment areas. Nevertheless, it has been found that organic semiconductors are less effective in detecting ultraviolet (UV) light because of their narrow bandgap. Here, we show that UV photodetection in phototransistors using donor-acceptor (D-A) polymer semiconductors can be significantly enhanced by incorporating PCBM nanocrystals. This integration results in a band mismatch between the nanocrystals and the D-A polymer at the interface. These nanocrystals also demonstrate a notable capability of modulating threshold voltage under UV light. The devices incorporating nanocrystals exhibit a photoresponsivity of 0.16 A/W, surpassing the photoresponsivity of the devices without nanocrystals by 50%. The specific detection rate of devices with nanocrystals is around 2.00 × 1010 Jones, which is twice as high as that of devices without nanocrystals. The presented findings offer a potential avenue to improve the efficiency of polymer phototransistors for UV detection.

Enhanced photocatalytic performance of magnetically reclaimable N-doped g-C3N4/Fe3O4 nanocomposites for efficient tetracycline degradation

The growing environmental challenge posed by the persistence of tetracycline (TC) antibiotics in natural waters is of increasing concern. To address this, there is an imperative need for advanced methods to mitigate TC residues. Herein, we demonstrate the preparation of nitrogen-doped graphitic carbon nitride integrated with magnetic Fe3O4 (N-g-CN/Fe3O4) composites, showcasing narrow band gaps optimized for TC degradation. These advanced materials, conceived through a thermal poly-condensation approach, utilize citric acid and melamine as precursors for nitrogen and g-CN, respectively. These composites exhibit a face-centered cubic architecture, with particle dimensions between 8 to 12 nm and encompassing both meso and microporous structure. The results of the Brunauer–Emmett–Teller analysis indicated specific surface areas of 6.73 m²/g for g-CN, 69.80 m²/g for N-g-CN, 62.55 m²/g for Fe3O4, and 148.32 m²/g for N-g-CN/Fe3O4. These values demonstrate an increase in surface area upon the incorporation of heteroatom of nitrogen and Fe3O4, into the g-CN matrix, thus influence the photocatalytic performance. Under solar light exposure, the synthesized photocatalysts demonstrated photocatalytic activity with a degradation efficiency of 94.16 % within 120 min. Specifically, the N-g-CN/Fe3O4 (22.5 %) composites exhibited remarkable photocatalytic efficiency due to the narrow band gap energy between N-g-CN and Fe3O4, enhanced light absorption in the visible range, and effective charge carrier separation and transportation to the pollutants. N-g-CN/Fe3O4 (22.5 %) composites demonstrated good recyclability (five cycles), magnetic sustainability, and stability for the degradation of TC and emerging pollutants from wastewater using photocatalysts. Similarly, FGCN composites exhibited good recyclability (five cycles), magnetic retrievability, and stability for degrading organic and emerging pollutants from wastewater through photocatalysis. This efficiency can be attributed to the harmonious combination of nitrogen doping, refined surface area, and the natural heterojunction between N-g-CN and Fe3O4.

Flexible Narrow Bandgap Sn-Pb Perovskite Solar Cells with 21% Efficiency Using N,N'-Carbonyldiimidazole Treatments.

Flexible tin-lead (Sn-Pb) mixed perovskite solar cells (PSCs) are among the promising flexible photovoltaics, owing to the narrow bandgap (NBG) of Sn-Pb perovskites, flexible and wearable features, and their role as a critical component in all-perovskite tandem photovoltaics. However, the flexible Sn-Pb PSCs suffer from a low power conversion efficiency, no higher than 18.5%, along with limited stability. Herein, we reported an efficient and stable flexible NBG Sn-Pb PSC via an N,N'-carbonyldiimidazole (CDI) passivation strategy. CDI, with strong adsorption energy, preferentially binds to Sn2+ compared with oxygen (O2), thus effectively inhibiting the adsorption of O2 on perovskite surfaces. The transfer of electron density around Sn2+ dramatically decreased, thus suppressing Sn2+ oxidation. The CDI treatments endowed the Sn-Pb mixed films with fewer defects, improved crystallinity, better morphology, and matched energy-level alignment. The flexible Sn-Pb devices exhibited a high PCE of 21.02%. Besides, the devices showed enhanced stability and promoted flexibility. This work provides a pathway to visibly increase the efficiency and stability of the flexible Sn-Pb mixed photovoltaic cells.

Color/Transparent Bi‐Customizable Solar Antifogging Nanofilms

AbstractAlmost all reported solar anti‐/defogging surfaces are black and opaque. However, aesthetics and transparency are preferred to enhance security, privacy, and visual experience without sacrificing antifogging in some practical scenarios, such as automotive windshields, architectural glass facades, and sports goggles. Herein, a color and transparency bi‐customizable solar antifogging heterostructure nanofilms is reported, which only consists of a Ti–TiOx layer for partial visible light transmission and a narrow bandgap Ti2O3 layer for broadband sunlight absorption. By precisely controlling each monolayer thickness, various vibrant structural colors (covering yellow/green/purple/blue) through interference effects, along with tunable visible light transparency (from 0% to 30%), and broadband solar absorption (up to 90%) are obtained, providing personalized options for various applications. Simultaneously, the nanofilms exhibit remarkable photothermal performance (110.3 °C under 1 kW m−2 irradiation) compared to blank samples, demonstrating sustained and superior defogging (3.5‐fold improvement) and antifogging capabilities, even in extremely cold (–20 °C) or high temperature and high humidity (50 °C, 100%) conditions. Importantly, the nanofilms are just 174 nm thick, and can be easily upgraded and scalable fabricated by sputtering on various rigid, flexible and portable substrates, such as glass, metals, textiles, plastics, enabling a wide range of direct applications.

Glaser-Hay-Coupled Random Copolymers Containing Boron Difluoride Formazanate Dyes.

𝜋-Conjugated polymers, including those based on acetylenic repeating units, are an exciting class of materials that offer narrow optical band gaps and tunable frontier orbital energies that lead to their use in organic electronics. This work expands the knowledge of structure-property relationships of acetylenic polymers through the synthesis and characterization of a series of Glaser-Hay-coupled model compounds and random copolymers comprised of BF2 formazanate, fluorene, and/or bis(alkoxy)benzene units. The model compounds and copolymers synthesized exhibit redox activity associated with the reversible reduction of the BF2 formazanate units and the irreversible reduction of the fluorene and bis(alkoxy)benzene units. The copolymers exhibit absorption profiles characteristic or intermediate of their respective models and homopolymers, leading to broad absorption of UV-vis light. The alkyne linkages of the model compounds and copolymers are reacted with [Co2(CO)8] to convert the alkyne functional groups into cobalt carbonyl clusters. This transformation leads to blue-shifted absorption profiles due to a decrease in π-conjugation, demonstrating the ability to tune the properties of these materials through post-polymerization functionalization. The redox activity and broad absorption bands of the polymers reported make them excellent candidates for use in photovoltaics and other light-harvesting applications.

Effects of fluorination of benzothiadiazole units on the properties of alternating cyclopentadithiophene/benzothiadiazole donor/acceptor polymers

AbstractA set of narrow bandgap conjugated polymers was prepared, using cyclopentadithiophene (CDT) donor units coupled with benzothiadiazole (BT) acceptor units substituted with either no fluorine atoms (A1), one fluorine atom (A2) or two fluorine atoms (A3), using the Stille cross coupling reaction. The addition of two electron‐withdrawing fluorine atoms to the BT units was observed to deepen the HOMO energy level of the resulting copolymer, while only slightly affecting the LUMO level, as evidenced by cyclic voltammetry examination. The alternating copolymers (CDT‐A1, CDT‐A2 and CDT‐A3) possess small optical bandgaps of 1.37, 1.43 and 1.51 eV (which should efficiently harvest a broad part of the solar spectrum), and a moderate HOMO level of −5.00, −5.05 and −5.12 eV, respectively. CDT‐A3 displayed the highest optical/electrochemical‐bandgap and the deepest HOMO level, a consequence of the addition of the fluorine atoms on the BT moieties. Inclusion of two fluorine atoms resulted in sharper X‐ray diffraction peaks in the CDT‐A3 copolymer with respect to its analogues CDT‐A1 and CDT‐A2 copolymer indicating a greater crystallinity. These findings clearly demonstrate that fluorination of BT units is an effective approach for adjusting the energy levels and optical properties of BT‐based materials for use in organic solar cells devices as well as for other applications.

A Bandgap‐Tuned Tetragonal Perovskite as Zero‐Strain Anode for Potassium‐Ion Batteries

AbstractPIBs are emerging as a promising energy storage system due to high abundance of potassium resources and theoretical energy density, however, progress of PIBs is severely hindered by structural instability and poor cycling of anode material during continual insertion and extraction of larger‐sized K+. Hence, developing anode material with structural stability and stable cycling remains a great challenge. Herein, band gap‐tuned Mo‐doped and carbon‐coated lead titanate (CMPTO) with zero‐strain K+ storage is presented as ultra‐stable PIBs anode. Mo doping introduces narrowed band gap and optimized crystal lattice for enhanced intrinsic electron and ion transfer. Demonstrated by in situ XRD characterizations, the crystal structure stays stable with unchanged peak positions, fully revealing zero‐strain characteristic of CMPTO anode during potassium storage for stable cyclic capability. Ultimately, CMPTO anode achieved ultra‐stable cycling performance of 7000 cycles at 500 mA g−1 with high capacity retention of 90 % and considerable specific capacity of 130.9 mAh g−1 after 600 cycles at 100 mA g−1; with relatively large density, CMPTO realized eminent volumetric capacity of 1111.09 mAh cm−3 and ultra‐long cycling life of 10000 cycles at 7041 mA cm−3. This work introduces a promisingly new route into developing anode materials with ultra‐stable performance for PIBs.

Joint Electrons and Photons Transfer from Dual‐Functional WO3:Yb,Er to Zn0.5Cd0.5S for Efficient H2 Evolution

AbstractUtilization of the near‐infrared (NIR) light in the solar spectrum is critical for efficiency improvement of photocatalytic H2 evolution. However, common semiconductors have low response to the NIR light and narrow bandgap semiconductors have inappropriate redox potentials. Here, the study presents a new dual‐functional up‐conversion strategy in one sensitizer for promoting photocatalytic hydrogen production reactions by converting NIR light to visible light and high‐energy electrons simultaneously, via photon‐photon conversion and photo‐electronic process, respectively. Using WO3:Yb,Er as the sensitizer and Zn0.5Cd0.5S as the hydrogen evolution reaction catalyst, a photocatalytic hydrogen release rate of 24.3 mmol g−1 h−1 under simulated solar‐light has been achieved without using any co‐catalyst. After loading Ni2P as a co‐catalyst, the photocatalytic hydrogen production performance can be further improved to 41.3 mmol g−1 h−1 at 10 °C and 93.3 mmol g−1 h−1 under non‐temperature‐controlled conditions, exceeding most photocatalysts. This work offers a new strategy to improve the NIR light utilization of the solar‐light for promoting photocatalytic hydrogen generation through synergistic photo‐optical, photo‐electronic, and photo‐thermal effects.

A Poly(2,7‐anthrylene) with peri‐Fused Porphyrin Edges

Anthracene has served as an important building block of conjugated polymers with the connecting positions playing a crucial role for the electronic structures. Herein, anthracene units have been coupled through their 2,7‐carbons to develop an unprecedented, conjugated polymer, namely, poly(2,7‐anthrylene) featuring additional peri‐fused porphyrin edges. The synthesis starts from a 2,7‐dibromo‐9‐nickel(II) porphyrinyl‐anthracene as the pivotal precursor. Polymerization is achieved by an AA‐type Yamamoto coupling, followed by a polymer‐analogous oxidative cyclodehydrogenation to obtain a peri‐fusion between porphyrin and anthracene moieties. Although further cyclodehydrogenation between the repeating units cannot be achieved in solution, the thermal treatment of the precursor polymer derived from 2,7‐dibromo‐9‐porphyrinyl‐anthracene on a metal surface realizes the full cyclodehydrogenation. The difference between solution and on‐surface reactivity can be rationalized by the larger dihedral angle between repeat units in solution, which is reduced under the pronounced interaction with the metal surface. The peri‐fusion in the title polymer gives rise to a narrow electronic band gap optical absorptions extending far into the near‐infrared region. Oligomeric models are synthesized as well to support the analyses of the electronic and photophysical properties.

A Poly(2,7-anthrylene) with peri-Fused Porphyrin Edges.

Anthracene has served as an important building block of conjugated polymers with the connecting positions playing a crucial role for the electronic structures. Herein, anthracene units have been coupled through their 2,7-carbons to develop an unprecedented, conjugated polymer, namely, poly(2,7-anthrylene) featuring additional peri-fused porphyrin edges. The synthesis starts from a 2,7-dibromo-9-nickel(II) porphyrinyl-anthracene as the pivotal precursor. Polymerization is achieved by an AA-type Yamamoto coupling, followed by a polymer-analogous oxidative cyclodehydrogenation to obtain a peri-fusion between porphyrin and anthracene moieties. Although further cyclodehydrogenation between the repeating units cannot be achieved in solution, the thermal treatment of the precursor polymer derived from 2,7-dibromo-9-porphyrinyl-anthracene on a metal surface realizes the full cyclodehydrogenation. The difference between solution and on-surface reactivity can be rationalized by the larger dihedral angle between repeat units in solution, which is reduced under the pronounced interaction with the metal surface. The peri-fusion in the title polymer gives rise to a narrow electronic band gap optical absorptions extending far into the near-infrared region. Oligomeric models are synthesized as well to support the analyses of the electronic and photophysical properties.

Template-Assisted Growth of High-Quality α-Phase FAPbI3 Crystals in Perovskite Solar Cells Using Thiol-Functionalized MoS2 Nanosheets.

Formamidinium lead iodide (FAPI) has gained attention for hybrid perovskite solar cell (PSC) applications due to its enhanced stability and narrow bandgap. However, a significant challenge remains in inducing and stabilizing the elusive perovskite "black phase"─photoactive cubic α-FAPI─as the relatively bulky FA+ cations tend to favor the thermodynamically stable nonphotoactive "yellow phase". In this study, we present a templated growth strategy employing thiol-functionalized MoS2 nanosheets as templates. By introduction of 3-mercaptopropionic acid (MPA)-functionalized MoS2 as a growth template, precise control over crystal formation was achieved, favoring the growth of high-quality α-FAPI films. These advanced templated films exhibited substantial improvements in charge transport properties, efficient light absorption, and enhanced charge extraction. As a result, the PSCs achieved a significantly enhanced power conversion efficiency (PCE) compared to the nontemplated control device, increasing from 20.6 to 22.5%. The MoS2-incorporated device also demonstrated excellent shelf stability, maintaining 91% of the initial PCE even after 1600 h of storage without device encapsulation.

The addition of Bi2WO6 nanoparticles to polyvinyl alcohol film: Improvements in optical, mechanical, and electrical properties

This study deals with the influence of adding Bi2WO6 (BWO) nanoparticles on the optical, structural, dielectric, and mechanical properties of polyvinyl alcohol (PVA). BWO nanoparticles synthesized by solvothermal method were characterized by X-Ray diffraction (XRD) and scanning electron microscope (SEM-EDS). The thick film nanocomposites were analyzed by Fourier Transformed Infrared (FTIR) spectrometer, XRD device, SEM, atomic force microscope (AFM), ultraviolet visible (UV–Vis) spectrophotometer, impedance analyzer, and tensile test machine. While FTIR analyses confirmed the formation of composite structure and the presence of BWO in the composites, AFM views indicated the reduced roughness for composites. Additionally, the UV–Vis light absorption spectra revealed a narrowed band gap in the composites. Moreover, with increasing BWO contribution, gradual increases were recorded in Young's modulus, toughness and % breaking strain parameters. The frequency dependent dielectric properties was also shown that the energy storage ability of the PVA matrix enhances 25 % and 50 % due to 2 % and 3 % BWO additives, respectively. However, the composite with higher ε′ and lower ε″ values than the pure PVA in the entire frequency range was the 2 % BWO-doped nanocomposite. Based on the serious and simultaneously improvements in electrical, optical and mechanical properties, it can be suggested that 2 % BWO additive provides the opportunity to expand the application area of PVA synergistically.

Enhanced thermoelectric performance of silicon powder arrays by remotely doping

We report improved thermoelectric (TE) properties of mesostructured silicon powder arrays simply prepared by die-pressing without sintering. In contrast to bromoethane's modest effect, the symmetric dibromoethane molecule coupling could significantly increase the conductivity of Si powder array TE device, from 12.7 S cm−1 of a silicon powder array to 62.3 S cm−1, which is possibly caused by the high electronic transmission probability of symmetric organic molecule–Si crystal coupling, and additionally enhanced by Si bandgap narrowing and defect states of an organic–inorganic interface identified by UV–vis absorption spectra and photoluminescence spectroscopy. Boosted by the very low thermal conductivity (0.58 W m−1 K−1), the dimensionless figure of merit, the ZT value of an Si powder array remotely doped by dibromoethane, ∼0.173, was obtained at 385 K, which is about 17 times higher than that of the bulk Si. An Si–organic hybrid TE device shows potentials to approach the threshold of practical applications with moderate ZT performance and low cost.

Overcoming the Open-Circuit Voltage Losses in Narrow Bandgap Perovskites for All-Perovskite Tandem Solar Cells

Overcoming the Open-Circuit Voltage Losses in Narrow Bandgap Perovskites for All-Perovskite Tandem Solar Cells

Photovoltaic Performance of Naphthol Blue Black Complexes and their Band Gap Energy

Along with the depletion of petroleum-based fuels, the development of renewable energy resources is a must. One of them is through DSSC (Dye Sensitized Solar Cells) technology, which has a dye sensitizer and semiconductor as the main components. The aim of this research is to investigating the photovoltaic performance of complexes series from metals (Mn(II); Fe(II); Co(II) and Ni(II)) and naphthol blue-black (NB) as a ligand. This investigation also successfully revealed factors that are highly influencing photovoltaic efficiency, namely the band-gap energy and the conductance of metal-NB complexes. The Fe(II)-NB complex has performed the highest photovoltaic activity as a result of the d-d electron transition and MLCT (Metal to Ligand Change Transfer) character which are covered by vivid color from the ligand. The bonding between metal and ligand was shown at a wavenumber of 316.33 cm-1 for M-N bonding and 486.06 cm-1 for M-O bonding. Fe(II)-NB complex had the narrowest band gap energy which is 5.86 eV and had the highest value of conductance and the highest efficiency, namely 0.0925%. This experiment successfully demonstrates that the narrower the energy gap of a molecule, the ability to transfer electrons is faster. Thus, the efficiency of the solar cell becomes higher. This investigation has proven that the narrow band gap makes the electron transfer becomes easier.

Structural, electronic, optical, mechanical, and phononic bulk properties of tetragonal trirutile antimonate MSb2O6 (M = Fe, Co, Ni, or Zn): a first-principles prediction for optoelectronic applications

Abstract This work does an extensive analysis of the optoelectronic and mechanical properties of the tri rutile structure type 3d transition metal Antimonate MSb2O6 (M = Fe, Co, Ni, or Zn), for the first time, utilizing the pseudo-potential plane wave approach within the density functional theory framework. When calculating the structural, optical, and mechanical properties, the exchange-correlation interactions were studied using the GGA-PBE functional, whereas when computing electronic, it is analyzed using the HSE06 hybrid functional. The equilibrium lattice parameters exhibit good agreement with the available experimental results. The electronic properties were estimated using the GGA-PBE and HSE06 functionals. Based on the calculated electronic properties with the GGA-PBE functional, the FeSb2O6, CoSb2O6, and NiSb2O6 materials exhibit metallic behavior with energy gap values of 0 eV, while ZnSb2O6 is a semiconductor with a narrow direct band gap (Γ-Γ) of 0.5 eV. Furthermore, the computed band gaps using the HSE06 functional are 0 eV, 0 eV, 1 eV (Γ-Γ), and 4 eV (Γ-Γ) for FeSb2O6, CoSb2O6, NiSb2O6, and ZnSb2O6, respectively. Density of states diagrams were used to gain deeper insights into the characteristics of the energy bands. The optical properties of these compounds, such as the dielectric function, energy loss function, conductivity, reflectivity, refractive index, and absorption coefficient were investigated over the energy range of 0 to 40 eV. The materials exhibited a high absorption coefficient and a significantly low reflectivity within the UV-Vis energy spectrum. The negative cohesive energy Ecoh implies the chemical (thermodynamic) stability of the trirutile MSb2O6 (M = Fe, Co, Ni, or Zn). Mechanical stability is confirmed by applying the Born stability criteria using elastic constants (Cij). The absence of imaginary frequencies in the phonon spectrum calculations confirms the dynamic stability of the studied compounds. These results are consistent with previous experimental research on these materials in photocatalysis and gas sensor applications. On the other hand, these compounds possess exceptional high and broad optical absorption UV range, making them suitable for use in next-generation ultraviolet photodetectors.