High Electron Hole Research Articles

Cu-doped Bi2S3 nanorod films via chemical synthesis for improved photoelectrochemical water splitting

Bismuth sulfide (Bi2S3) is a promising photoelectrochemical (PEC) material due to its favorable optoelectronic properties. However, its overall PEC performance is limited by slow charge transport and high electron–hole recombination at the Bi2S3-electrolyte interface. In this study, we have intentionally introduced Cu into Bi2S3 photoelectrodes to enhance both their physical properties and PEC performance. Cu-doping concentrations ranging from 0 to 8.4 at.% were incorporated into Bi2S3 films synthesized via chemical bath deposition followed by annealing. The undoped Bi2S3 photoelectrodes exhibited nanorods with lengths of 50–100 nm, a direct bandgap of 1.26 eV, and a photocurrent density of 4.7 mA/cm2 at 1.5 V vs Hg/HgO. As the Cu-doping concentration increased from 1.0 to 4.4 at.%, the nanorod length extended to 200–400 nm, with a corresponding increase in density, leading to an enhanced photocurrent density of 6.8 mA/cm2. However, further increasing the Cu-doping concentration to 8.4 at.% resulted in a reduction in film thickness, nanorod density, and a decrease in photocurrent to 6.0 mA/cm2. These results demonstrate that Cu-doping in Bi2S3 significantly increases nanorod density and improves both the physical and PEC properties, offering a promising approach for developing more efficient PEC water-splitting devices.

Pure Hexagonal Diamond with Symmetry-Doping Properties.

The difficulties in asymmetrical doping of wide band gap materials, especially for the n-type diamond challenge, hamper their application in electronic devices. Here, we propose doping diamond polytypes with reasonable band structures to solve this problem. Various elements are doped into six diamond polytypes, and their doping behaviors are investigated. The results show that pure hexagonal (2H) diamond has the band gap with a value of 4.42 eV and the smallest carrier effective masses among six calculated diamond polytypes, exhibiting high electron mobility and hole mobility up to 4250 and 5840 cm2·V-1·s-1, respectively. Compared to cubic (3C) diamond, the impurity formation energy in 2H-diamond is reduced, which is attributed to its C3v symmetry. More importantly, 2H-diamond exhibits favorable doping symmetry with a donor level of 0.14 eV for phosphorus and an acceptor level of 0.19 eV for boron, respectively, which originate from smaller effective masses and stronger delocalization at the band edge in 2H-diamond. These ionization energies are smaller than those in 3C-diamond of 0.32 and 0.58 eV, respectively. This reveals that phosphorus and boron in 2H-diamond are more easily excited at room temperature, producing good n- and p-type conductivities. All of these make 2H-diamond a potential candidate for the replacement of 3C-diamond as a wide band gap material theoretically. These provide a way to realize high-quality n-type diamond, giving significant insights into the realization of diamond-based electronic devices. This also supplies a solution for the difficulties in asymmetric doping of other wide band gap materials.

Synthesis and recent developments of MXene-based composites for photocatalytic hydrogen production

Abstract The energy crisis has already seriously affected the daily lives of people around the world. As a result, designing efficient catalysts for photocatalytic hydrogen evolution (PHE) is a promising strategy for energy supply. Co-catalyst modification can significantly enhance the photocatalytic activity of single semiconductors, overcoming limitations posed by their narrow visible light absorption range and high electron–hole recombination rate. MXene-based composites demonstrate immense potential as co-catalysts for photocatalytic hydrogen production owing to their distinctive two-dimensional layered structure and outstanding photoelectrochemical properties, and further research and development efforts surrounding MXene-based composites will contribute significantly to the progress of sustainable energy technologies. In this review, we offer a comprehensive overview of synthesis methods for MXene and MXene-based composites, highlight illustrative instances of binary and ternary MXene-based composites in PHE, and explore potential avenues for future research and expansion of MXene-based composites.

Oxygen vacancy-riched NdVO4/BiVO4 heterojunction with infrared absorption feature for efficient water oxidation

Bismuth vanadate (BiVO4) has been recognized as a favorable photocatalyst for generating oxygen from water decomposition using solar energy. While, BiVO4’s optical activity is limited due to its low charge mobility, high photo-generated electron hole recombination rate and low infrared light response. Herein, an oxygen vacancy-riched NdVO4/BiVO4 heterojunction with infrared absorption feature is successfully prepared by a two-step cation-exchange method using Na5V12O32 nanowire as a precursor. The in-situ growth of BiVO4 on NdVO4 forms a close contact interface, forming a heterojunction structure and generating an internal electric field, and the oxygen vacancies generated during cation-exchange can serve as electron traps, promoting the separation of photogenerated electron-hole pairs at the heterojunction. Furthermore, the enhanced infrared absorption properties of NdVO4, which forms the heterojunction, broaden the spectral response range. As a result, the synergistic effect of improved heterojunctions due to oxygen vacancies and enhanced infrared absorption, the photocatalyst exhibits enhanced photocatalytic oxygen evolution activity under visible and near-infrared light irradiation, with an oxygen evolution rate of 1543.16 μmol h−1 g−1 under visible light, which is 3 times higher than that of bare BiVO4. Oxygen can be generated even under near-infrared light.

Nanoengineering construction of g-C3N4/Bi2WO6 S-scheme heterojunctions for cooperative enhanced photocatalytic CO2 reduction and pollutant degradation

S-scheme heterojunction photocatalysts featuring efficient charge transport paths provide a promising strategy for cooperative achieving photocatalytic CO2 reduction reaction (CO2RR) and Rhodamine B (RhB) degradation. In this work, S-scheme heterojunctions composed of g-C3N4 nanosheets coated on Bi2WO6 nanosheets were prepared by a one-step hydrothermal method, resulting in broad-spectrum light absorption, high electron–hole separation efficiency, and excellent photocatalytic CO2 reduction and RhB oxidization performance. Mechanistic analysis revealed the formation of a directional charge transport path at the interface of the heterojunction, which maintained a high oxidation and reduction potential and improved the efficiency of photoexcited carrier separation. In particular, the synergistic reaction system showed excellent photoredox activity compared with the two separate half-reactions. The optimal catalyst 15CN/BWO displayed the highest CO2 conversion efficiency, with CO and CH4 generation rates of 4.3 and 2.7 μmol g−1h−1, respectively, and the degradation efficiency of the composite heterojunction was significantly higher than that of its constituent materials. This work provides a new possibility for designing a novel dual-function photocatalytic reaction system.

The enhanced photocatalytic performance of CPAA doping with different concentrations of Titanium oxide nanocomposite against MB dyes under simulated sunlight irradiations

The pure conjugated polyarylene azomethine (CPAA) and its nanocomposites (CPAA-TiO2) with different concentrations of TiO2 nanoparticles were successfully prepared by in-situ technique and analyzed by different advanced techniques. XRD has confirmed the structural properties and crystallinity of (CPAA) and nanocomposites. The SEM clearly shows that the (CPAA) is uniform and homogeneous, with tightly connected aggregate layers in shape. However, the amount of TiO2 in the nanocomposites greatly affects their morphology, revealing structural differences and indicating a reaction between (CPAA) and TiO2, especially at a higher concentration of 5% TiO2. A new composite of (CPAA) was introduced and the photocatalytic effect for MB was studied. The removal efficiency of (pure-CPAA) over MB dye under simulated sunlight was 62%. However, (CPAA-TiO2 1%) destroyed 90% of MB dyes. It was discovered that the low band gap of (CPAA-TiO2 1% (2.84 eV)) accelerates high electron–hole recombination, increasing photocatalytic activity.

C3N based heterobilayers: a potential platform to explore optoelectronic and thermoelectric properties

We theoretically investigate the full thermal transport and optoelectronic features of two established van der Waals heterostructures based on the recently synthesized monolayer of C3N using the machinery of the Boltzmann transport equation and GW+BSE calculations. Among the structures, C3N/hBN tends to exhibit a small indirect gap semiconducting nature with an admixture of comparatively higher ‘flat-and-dispersiveness’ and band degeneracy in the conduction band minima. A nearly comparable high thermoelectric power factor is observed for both carrier types at 300 K and 900 K at specific concentrations. The other material, C3N/Graphene however maintains a low Seebeck coefficient with large electrical conductivity which correctly manifests its metallic character. A combination of low atomic mass, higher anharmonicity and longer lifetime of acoustic phonons in C3N/hBN results in an intermediate lattice thermal conductivity (196 W m−1 K−1) at room temperature as compared to its constituent monolayers. Under heavy n-type doping, C3N/hBN hetero-bilayer displays a figure of merit value of 0.13 (and 0.36) at room temperature (and at 900 K). As per the optical signatures are concerned, C3N/hBN reveals two distinct absorption peaks with a high electron–hole quasiparticle interaction energy correction. Besides both the heterostructures display a much better absorption throughout the spectrum as compared to graphene. We expect these findings will motivate future research in designing thermoelectric and optoelectronic materials made of light mass, earth-abundant and non-toxic elements.

Bioactive VS4-based sonosensitizer for robust chemodynamic, sonodynamic and osteogenic therapy of infected bone defects

BackgroundMost bone defects caused by bone disease or trauma are accompanied by infection, and there is a high risk of infection spread and defect expansion. Traditional clinical treatment plans often fail due to issues like antibiotic resistance and non-union of bones. Therefore, the treatment of infected bone defects requires a strategy that simultaneously achieves high antibacterial efficiency and promotes bone regeneration.ResultsIn this study, an ultrasound responsive vanadium tetrasulfide-loaded MXene (VSM) Schottky junction is constructed for rapid methicillin-resistant staphylococcus aureus (MRSA) clearance and bone regeneration. Due to the peroxidase (POD)-like activity of VS4 and the abundant Schottky junctions, VSM has high electron–hole separation efficiency and a decreased band gap, exhibiting a strong chemodynamic and sonodynamic antibacterial efficiency of 94.03%. Under the stimulation of medical dose ultrasound, the steady release of vanadium element promotes the osteogenic differentiation of human bone marrow mesenchymal stem cells (hBMSCs). The in vivo application of VSM in infected tibial plateau bone defects of rats also has a great therapeutic effect, eliminating MRSA infection, then inhibiting inflammation and improving bone regeneration.ConclusionThe present work successfully develops an ultrasound responsive VS4-based versatile sonosensitizer for robust effective antibacterial and osteogenic therapy of infected bone defects.

Precise control of TiO2 overlayer on hematite nanorod arrays by ALD for the photoelectrochemical water splitting

The short lifetime of electron–hole pairs and high electron–hole recombination rate at surface states significantly limit the practical applications of hematite (α-Fe2O3) photoanodes in photoelectrochemical (PEC) water splitting.

InN@In2S3 Core-Shell nanorod for oxygen-free and penetration depth-unrestricted photodynamic therapy against glioblastoma

Photodynamic therapy (PDT) is among the most promising antineoplastic protocols for glioblastoma (GBM). Nonetheless, GBM is a deep-seated intracranial tumor with a serious hypoxic microenvironment; thus, ensuring a sufficient light penetration depth and oxygen (O2) supply are crucial to achieving a positive therapeutic outcome against GBM using PDT. Herein, InN@In2S3 core–shell nanorods are designed to serve as novel and indispensable PDT agents for GBM treatment. Unlike other PDT agents, InN@In2S3 features wide and strong near-infrared absorption that may improve the penetration depth. Moreover, InN@In2S3 exhibits high electron–hole separation efficiency owing to its Ⅱ heterojunction. The separated holes catalyze the generation of O2 from H2O, thereby ensuring sufficient O2 supply for generating reactive oxygen species through a redox reaction between the generated O2 and separated electrons. Our study demonstrates an O2-free and penetration depth-unrestricted PDT strategy that will promote the clinical treatment of GBM with PDT.

Photocatalytic Performance and Degradation Pathways of Z‐Scheme BiO2−X−Ag3PO4 Photocatalysts with Oxygen‐Deficient Structures

AbstractIt is a practical way to raise the efficiency of photocatalysis by using oxygen vacancy defect modified materials. In this experiment, a Z‐scheme BOA composite photocatalyst with defect structure was prepared by hydrothermal in situ precipitation method. The optimal ratio of 1.5 BOA showed excellent photocatalytic degradation performance for MO, TC and CIP under visible light irradiation, and maintained good structural stability and circulation rate after five cycles. The increased photocatalytic activity of the composite can be explained to the heterojunction interface‘s synergistic effects and the quicker electron hole transit rate caused by the surface oxygen vacancy defect. XPS and EPR confirmed the existence of anoxic structure in the composite, PL and photocurrent confirmed the high electron hole transfer rate. The active species that contributed to the degradation process were validated by the active species capture experiment and ESR. LC–MS speculated the possible degradation path of CIP. Finally speculated the reaction mechanism of Z‐scheme BOA composite photocatalyst. Using the anoxic structure of BiO2−X to form a Z‐scheme heterostructure with Ag3PO4, the oxygen vacancy as the electron capture center and active site is conducive to improving the photogenerated electron transfer rate, thereby improving the structural stability and photocatalytic performance of the complex.

Antibiotics photodegradation over recycling Z-scheme Bi2Ti2O7@Bi2S3/PU with super-efficiency: DFT calculation, toxicity of oxytetracycline intermediates and photoactivation mechanism

Inspired by the high sustainability, energy saving, cleanliness of photocatalysis (PC) with respect to antibiotics decomposition, we developed a stable, highly efficient Bi2Ti2O7@Bi2S3/polyurethane (BTO@Bi2S3/PU) photocatalytic system. It exhibited the best degradation performance with the removal of 82.08 % oxytetracycline (OTC) within 180 min under the optimal reaction parameters. Systematic characterization of BTO@Bi2S3/PU revealed its wider light-harvest capacity, higher electron–hole (e−–h+) separation efficiency, lower interface resistance, and better redox potential in heterojunction. Based on electrochemical characterization and density functional theory calculation, the construction of Z-scheme BTO@Bi2S3 photocatalyst substantially optimized the band structure. Moreover, the redox cycles of Bi3+/Bi5+ and Ti4+/Ti3+ further enhanced the charge transfer rate during the photoactivation process. For the OTC photodegradation pathways, ·OH, h+, ·O2−, and 1O2 dominated the pollutant decomposition and the toxicity of intermediates were decreased. Overall, the BTO@Bi2S3/PU photocatalytic system may provide a universal and stable technique for advanced photoheterojunction applications and wastewater purification.

Transparent Recombination Electrode with Dual-Functional Transport and Protective Layer for Efficient and Stable Monolithic Perovskite/Organic Tandem Solar Cells.

Rational selection and design of recombination electrodes (RCEs) are crucial to enhancing the power conversion efficiency (PCE) and stability of monolithic tandem solar cells (TSCs). Sputtered indium tin oxide (ITO) with high conductivity and excellent transmittance is introduced as RCE in perovskite/organic TSCs. To prevent high-energy ITO particles destroy the underlying material during sputtering, dual-functional transport and protective layer (C1) is employed. The styryl group in C1 can be thermally crosslinked to serve as a sputtering protective layer. Meanwhile, the conjugated phenanthroline skeleton in C1 shows high electron mobility and hole blocking capability to promote the electron transport process at the interfaces and effectively reduce charge accumulation. Monolithic perovskite/organic TSC with high PCE of 24.07% and excellent stability is demonstrated by stacking a 1.77eV bandgap perovskite layer and a 1.35eV bandgap organic active layer. This strategy provides new insights for overcoming the fundamental efficiency limits of single-junction devices and promotes the further development of TSC devices.

Multi-Walled Carbon Nanotubes Modified NiCo2S4 for the Efficient Photocatalytic Reduction of Hexavalent Chromium

Hexavalent chromium (Cr(VI)) compounds are considered to be occupational carcinogens, which can be transferred from the environment to the human body and pose a significant threat to human health. It is particularly urgent to explore a more efficient catalyst for removing Cr(VI) to comply with discharge standards. The addition of CNTs enables the separation and transfer of photogenerated charges. Thus, we synthesized a range of NiCo2S4 hybrid materials with different multi-walled carbon nanotube (MWCNTs) contents using a two-step hydrothermal method. The composites had significant advantages compared to pure NiCo2S4, such as an enhanced visible light absorption, increased specific surface area, high electron–hole pair separation, and fast electron transport. Thus, MWCNT addition enabled efficient photocatalytic performances in terms of reducing hexavalent chromium (Cr(VI)). Among all the composite samples, the MWCNT/NiCo2S4 with 0.050 g of MWCNTs achieved the highest efficiency in reducing Cr(VI) under light irradiation, which showed a removal rate close to 100% within 40 min. Such CNT-based composite photocatalysts could be used to reduce the highly toxic Cr(VI) in environmental applications.

Experimental and theoretical photocatalytic potential of binary NiTiO2 and ternary CdNiTiO2 nanocomposites of TiO2

The large band gap and the high electron–hole pair recombination rate of neat TiO2 limit its practical applications. Among different approaches, the nanocomposite formation by coupling TiO2 with other semiconducting materials of lower gap energy is a magnificent option. The same approach was followed for synthesizing NiTiO2 and CdNiTiO2 nanocomposites by co-precipitation method. The morphological analysis of the synthesized materials performed via scanning electron microscopy shows aggregated spherical shaped TiO2 NPs, while the synthesized nanocomposites have irregular shapes found in both dispersed and aggregated forms. The components of the nanocomposites are well mixed and intercalated to each other as confirmed by transmission electron microscopy. The X-Ray diffraction and energy dispersive X-ray analyses confirmed the anatase TiO2 of high purity. Brunauer Emmett Teller analysis has shown a 50.2 m2/g surface area for the ternary CdNiTiO2 nanocomposite. A red shift in the absorbance wavelength and decrease in band gap energy of the NiTiO2 (2.5 eV) and CdNiTiO2 (2.4 eV) compared to TiO2 (2.6 eV) shows efficient photocatalytic activity for the nanocomposites. The photo-degradation experiments in aqueous media by UV light interaction revealed about 72, 77, and 91.2% methylene blue and 69, 80, and 94.5 methyl orange dyes degradation for TiO2, NiTiO2 and CdNiTiO2, respectively within 100 min. Maximum photo-degradation is achieved in the basic medium (pH 10) and with a 0.030 g of photo-catalyst dosage. The density functional theory (DFT) simulations show that both the nanocomposites are energetically favorable, stable and show significantly tuned electronic properties compared to neat TiO2.

“Edge/Basal Plane Half-Reaction Separation” Mechanism of Two-Dimensional Materials for Photocatalytic Water Splitting

Two-dimensional (2D) materials are long considered as potential candidates for photocatalytic water splitting, but their applications are limited by high electron–hole recombination probability, low solar-to-hydrogen (STH) efficiencies, or “catalyst poisoning” issues. Herein, we propose an “edge/basal plane half-reaction separation” mechanism of 2D photocatalysts for water splitting with superior photocatalytic efficiency. As a proof-of-concept, we design a group of stable and potentially exfoliable 2D rhodium chalcogenide halide (RhXY, X = S, Se, Te; Y = Cl, Br, I) photocatalysts with band gap values from 1.93 to 2.71 eV and suitable band edges. The half-reactions for photocatalytic water splitting, i.e., hydrogen/oxygen evolution reaction (HER/OER), prefer to happen on the edge and basal planes of RhXY, respectively, and RhSCl, RhSeCl, and RhSeBr can also trigger HER and OER simultaneously without sacrificial reagents or cocatalysts. This work paves the way for the rational design of 2D photocatalysts with spatially separated half-reactions.

Construction of Benzodithiophene-Based Donor–Acceptor-Type Covalent Triazine Frameworks with Tunable Structure for Photocatalytic Hydrogen Evolution

The introduction of donor–acceptor (D–A) motifs into organic semiconductors has been considered as one of the effective strategies to regulate photocatalytic activity. Herein, D–A-type benzodithiophene-based covalent triazine framework materials (BDT-CTFs) have been reported. It has been shown that the valence band and conduction band positions, band gaps, and electron–hole separation efficiency can be adjusted by altering the D/A ratio in the BDT-CTF photocatalytic materials. It has been revealed that the high electron–hole separation, migration efficiency, and low electron–hole recombination rates, as well as the special D–A pore structures are the main reasons for the higher photocatalytic hydrogen evolution reaction (HER) activities of BDT-CTF-1 materials. This work revealed the structure–activity relationship in BDT-based CTFs with different D–A ratios, providing a strategy to develop organic photocatalysts with high performance.

Tuning the optical properties of high quantum-yield g-C[formula omitted]N[formula omitted] with the inclusion of ZnS via FRET for high electron–hole recombination

Luminescent polymeric graphitic composites have the potential to be efficient energy converters for sophisticated displays and light sources. Thermal condensation is used to synthesize g-C3N4-ZnS composites. The XRD, and FTIR analyses confirmed the synthesis of the pure host, filler, and composites. FESEM, and TEM images revealed that the ZnS nanosheets were evenly distributed over the g-C3N4 sheets. As a result of ZnS incorporation, the melting point of g-C3N4 has been raised to 748.5 °C, and the thermal stability of gZ has been increased by 27 %. The optimized gZ15 band gap is determined to be 2.98 eV with a crystallite size of 4.2 nm and a micro stain of 35.42 × 10−3. With a purity of 63.4 %, gZ15 demonstrated a significant rate of recombination in the blue region. gZ15 has a high PLQY of 98 % and a FRET efficiency of 92%. All of the improved properties demonstrated that polymeric g-C3N4-ZnS was the optimum materials for usage in the active or emissive layer of optoelectronic devices.

Increasing the Photocatalytic Activity of BiVO4 by Naked Co(OH)2 Nanoparticle Cocatalysts

Bismuth vanadate (BiVO4 or BVO) is one of the most studied photocatalysts for water oxidation because of its excellent visible light absorption and appropriate band energy positions. However, BVO presents a low charge mobility and a high electron–hole recombination rate. To address these fundamental limitations, this study proposes the coating of previously synthesized phase-pure monoclinic scheelite BVO with different amounts of naked cobalt (further oxidized to cobalt hydroxide) nanoparticles (NPs) via a modified magnetron sputtering deposition. The resulting BVO/Co photocatalysts were investigated for methylene blue (MB) photodegradation, photocatalytic oxygen evolution, and photoelectrochemical (PEC) water oxidation. In the MB photodegradation tests, the BVO/Co sample prepared with a deposition time of 5 min (BVO/Co(5 min)) presented the highest photoactivity (k = 0.06 min−1) compared with the other sputtering investigated times (k = 0.01–0.02 min−1), as well as the pristine BVO sample (k = 0.04 min−1). A similar trend was evidenced for the PEC water oxidation, where a photocurrent density of 23 µA.cm−2 at 1.23 V (vs. RHE) was observed for the BVO/Co(5 min) sample, a value 4.6 times higher compared with pristine BVO. Finally, the BVO/Co(5 min) presented an O2 evolution more than two times higher than that of the pristine BVO. The increased photocatalytic performance was ascribed to increased visible-light absorption, lesser electron–hole recombination, and enhanced charge transfer at the liquid/solid interface. The deposition of Co(OH)2 NPs via magnetron sputtering can be considered an effective strategy to improve the photocatalytic performance of BVO for different target catalytic reactions, including oxygen evolution, water oxidation, and pollutant photodegradation.

Thermoelectric properties and the effect of biaxial strain and external electric fields on the electronics of novel 2D Lace-like O-Pd2Q3 (Q= S, Se) monolayers

Inspired by the experimental synthesis of the novel 2D O-Pd2Se3 monolayer, we performed density functional theory calculations to reveal detailed investigations of the electronics, and thermal properties of 2D O-Pd2Q3 (Q= S, Se) monolayers. The O-Pd2S3 and Pd2Se3 are semiconductors with indirect band gaps of 0.43 eV and 0.33 eV, respectively. Through strain engineering, the bulk modulus B (N/m) and young's modulus Y (N/m) are also determined to acquire a deep understanding of the elasticity of the monolayers. We find that the bandgaps tend to increase with increasing tensile biaxial strain (+ε%), and decrease with increasing compressive biaxial strain (-ε%). In particular, the O-Pd2Se3 monolayer starts to manifest a metallic feature at -5%. More importantly, we note that at room temperature, and under biaxial strain, O-Pd2S3 (O-Pd2Se3) has a high electron (hole) carrier mobility up to ∼ 766 cm2 V−1 s−1 (∼ 106 cm2 V−1 s−1). We have also tuned the band gaps of the monolayers via the application of an external electric field, along the z-direction. We find that, in the [-2.5, +2.5] V/Å range, such external electric fields reduce the bandgaps in both monolayers, transforming Pd2Se3 into a metal at a strength of ± 2.5 V/Å. Additionally, we have perceived that the thermoelectric (TE) properties of these materials exhibit an anisotropic behavior at ambient and higher temperatures. At 300K, the O- Pd2Se3 monolayers show a large thermal electronic conductivity and a power factor of about 18 (16) times that of O-Pd2S3 along the x (y) directions. At temperatures higher than 600K, these properties become more dominant in O-Pd2S3. The acquired power factor of O-Pd2S3 (O-Pd2Se3) is much higher than that of the 1T phase of PdS2 (1T PdSe2 and penta-PdSe2). By just knowing the group velocities of the three acoustical modes, we were able to determine the minimum lattice thermal conductivity, which is 0.207 W/(m.K) for both systems. If properly exploited, these characteristics make the O-Pd2Q3 monolayers excellent candidates for the fabrication of novel ultrathin electronic and TE nanodevices at ambient and higher temperatures.