Analysis Of Band Structure Research Articles

First-principles predictions: exploring semiconductor properties of BeXAs2 (X=Ge and Sn) for photovoltaic applications

In the course of this investigation, we performed ab initio calculations. The investigation systematically explored the physical features of chalcopyrite-phase BeXAs2 (X=Sn and Ge). Total energy calculations incorporated the Wu-Cohen generalized gradient approximation (WC-GGA) [1] to consider the exchange-correlation potential. The analysis of band structures employed the modified Becke Johnson (mBJ) [2] potential approximation, renowned for its effectiveness in addressing concerns related to band gaps. The optical properties of these materials were further elucidated through the determination of the dielectric function and absorption coefficient. The analysis of electronic and optical characteristics underscores the potential applications of BeXAs2 compounds in photonics, optoelectronics, and photovoltaics. Notably, the results exhibit strong agreement with both prior theoretical investigations and experimental data.

DFT study of electron energy loss spectra of sulfur in Janus MoSSe, MoSTe, WSSe and WSTe monolayers

In this paper, electronic properties of Janus MSX monolayers (M = Mo, W; X = Se or Te), including electron energy loss near edge structures (ELNES), as K and [Formula: see text] edge spectra of sulfur atoms, have been calculated using a full potential scheme and the augmented plane wave plus local orbitals (APW+lo) method in the framework of density functional theory (DFT). Due to the lack of experimental results, the obtained spectra are compared with the corresponding spectra of MoS2 monolayer. The band structure analysis shows that the Janus MoSSe and WSSe monolayers are direct bandgap semiconductors, while the Janus MoSTe and WSTe monolayers are indirect bandgap semiconductors. In comparison to MoS2, the main structures of the K edge ELNES spectra of sulfur atoms in Janus monolayers occur at lower energies, due to the structural change and increased bond length. The relative reduction of intensities in the main structures predicts the possibility of reducing the number of partial densities of states (PDOS), that is, the reduced p PDOS for the K edge in the corresponding energy range. In the K ([Formula: see text] edge ELNES spectra of the sulfur atom in Janus monolayers and MoS2 monolayers, the main structures are due to the electron transfer to the unoccupied [Formula: see text] and [Formula: see text] states (3s of sulfur and 4d states of the transition metal).

Semiconductor heterostructure LiCo0.5Al0.5O2-Ce0.8Sm0.2O2-δ electrolyte with enhanced ionic conductivity for low-temperature solid oxide fuel cells

Semiconductor heterostructure composite materials, exemplified by p-n junctions, have garnered substantial interest for their elevated ionic conductivity, crucial in solid oxide fuel cells (SOFCs). The inherent built-in electric field (BIEF) within these materials enhances ion transport while hindering electron flow, thereby mitigating the risk of short circuits. This research focuses on the electronic conduction properties of p-n junctions, specifically through the development of high-performance LiCo0.5Al0.5O2 (LCAO)-Ce0.8Sm0.2O2-δ (SDC) semiconductor heterojunction composite electrolytes for low-temperature solid oxide fuel cells (LT-SOFCs). Experimental results demonstrate a correlation between the electrolyte's performance and the LCAO to SDC weight ratio. The SOFC equipped with a 3LCAO-7SDC electrolyte achieved an open-circuit voltage (OCV) of 1.1 V and a maximum power density (MPD) of 1013 mW/cm2 at 550 °C, significantly outperforming other composite ratios and single-phase SDC electrolytes, which only reached 453 mW/cm2 under identical conditions. High-resolution transmission electron microscopy (HRTEM) revealed the presence of non-uniform interfaces within these composites. Energy band structure analyses confirm superior ionic conductivity and effective charge separation capabilities. This study introduces a novel p-n junction design for LT-SOFC electrolyte materials using LCAO-SDC, further advancing the exploration of p-n junctions in this application.

MOF derived hierarchical α-Bi2O3-BiVO4-CuFe2O4 multijunction heterostructure with conjugated S-scheme charge mobilization: Photocatalytic decontamination study, toxicity assessment and mechanistic elucidation

A series of hierarchical α-Bi2O3-BiVO4-CuFe2O4 multijunction heterostructure was designed by integrating one-pot MOF derived Bi2O3-BiVO4 microrods with CuFe2O4 nanosheets. The MOF-derived route afforded Bi2O3-BiVO4 with interconnecting porous architecture. Comprehensive investigations revealed preservation of crystalline phases, optimal light harvesting ability, higher lifetime, large electrochemically active surface area and improved charge dynamics. The heterostructure efficiently performed the photo-degradation of potentially toxic and mutagenic mesotrione (MTE) herbicide with rates 6–12 times greater than the parent semiconductors. The photo-degraded end products displayed profoundly less acute toxicity, bioaccumulation factor and mutagenic nature than parent MTE as analyzed by QSAR protocol. The heterostructure was equally effective for complete photo-inactivation of E. coli bacteria within 60 min of irradiation. SEM, AFM height profile and confocal microscopic investigation provided crucial information about the photo-inactivation process. A conjugated S-scheme electron transfer mechanism was proposed based on detailed band structure analysis to elucidate the improved activity of the multijunction photocatalyst.

Study of promising lithium-based lead-free double perovskites Li2AuBiX6 (X = Cl, Br, and I) for optoelectronic and other renewable energy applications

The current study effort primarily focuses on the computational investigation of the physical properties of Li2AuBiX6 (X = Cl, Br, and I) double perovskites (DPs) utilizing the Density Functional Theory (DFT) framework. The structural and elastic characteristics have been evaluated to reveal phase and mechanical stability. The assessed formation energy and elasticity constants calculations validate that the examined DPs possess cubic phase, exhibit stability, and demonstrate ductility. The band structure analysis has been accomplished with a modified Becke-Johnson (mBJ) potential. Theband structure simulations reveal that Li2AuBiCl6, Li2AuBiBr6, and Li2AuBiI6 possess an indirect energy gap, with values of 1.12 eV, 0.77 eV, and 0.084 eV, respectively. We further examined the optical parameters in the spectrum of incoming photons from 0 to 4 eV. Considerable absorbance in the visible spectrum has been observed for Li2AuBiX6 (X = Cl, Br, and I), suggesting that these DPs are compatible with photovoltaics. Finally, we have computed thermoelectric (TE) characteristics in relation to temperatures within the range of 100 to 600 K. The investigated DPs might be suitable for thermoelectric systems, as indicated by the moderate values of the figure of merit, which needs to be improved. The obtained absorption and figure of merit values surpass similar perovskites Rb2AuBiX6. Hence, the current work might be advantageous for developing novel photovoltaic and TE systems.

Attuned band structure in triple S-scheme heterojunctions for naproxen degradation under visible light

The limited charge carrier separation and transportation in single semiconductor photocatalysts has lobbied research and development in rational design and fabrication of heterojunction photocatalysts which has become a hot topic in the last decade. In-depth investigation of a four-component semiconductors interfacial charge transfer analysis considering the contribution of all components was done for the first time to deduce triple S-scheme heterojunction. This work investigated four-component semiconductors (Cu3(PO4)2, BaWO4, C-MgO and LDH) heterojunction photocatalyst formation by the solvothermal method for visible light degradation of NPX. The degradation rate of CBLM-B (0.0429 min−1) with high BaWO4 content was two times the degradation rate of CBLM-A (0.0203 min−1) with high LDH/C-MgO content. XPS, electrochemistry, and band structure analysis were used to propose a triple S-scheme heterojunction with high electron mobility and charge separation that enhanced the formation of OH• >•O2− > h+ species as supported by radical trapping experiments due to presence of two oxidative and two reductive sites for stable generation of ROSs. Internal electric field (IEF) and band bending modulated an S-S interfacial strategy at the three junctions. Cu leaching affected the catalyst stability, and NPX degradation pathways were investigated with QTOF-HPLC-MS. This work demonstrated band structure adjustment for design of highly efficient triple S-Scheme heterojunctions application in environmental pollution remediation as a new development to advance scientific knowledge on four-component heterojunctions which may also be described using the Z-scheme charge transfer model.

Stacking-dependent Van Hove singularity shifts in three-dimensional charge density waves of kagome metals AV3Sb5 (A = K, Rb, Cs)

Vanadium-based kagomé systems AV3Sb5 (A = K, Rb, Cs) have emerged as paradigmatic examples exhibiting unconventional charge density waves (CDWs) and superconductivity linked to van Hove singularities (VHSs). Despite extensive studies, the three-dimensional (3D) nature of CDW states in these systems remains elusive. This study employs first-principles density functional theory and a tight-binding model to investigate the stacking-dependent electronic structures of 3D CDWs in AV3Sb5, emphasizing the significant role of interlayer coupling in behaviors of the VHSs associated with diverse 3D CDW orders. We develop a minimal 3D tight-binding model and present a detailed analysis of band structures and density of states for various 3D CDW stacking configurations, including those with and without a π-phase shift stacking of the inverse star of David, as well as alternating stacking of the inverse star of David and the star of David. We find that VHSs exist below the Fermi level even in 3D CDWs without π-phase shift stackings, and that these VHSs shift downward in the π-phase shift stacking CDW structure, stabilizing the 2×2×2π-shifted inverse star of David distortions in alternating vanadium layers as the ground state 3D CDW order of AV3Sb5. Our work provides the electronic origin of 3D CDW orders, paving the way for a deeper understanding of CDWs and superconductivity in AV3Sb5 kagomé metals.

Thermochemistry of Solid-State Formation, Structure, Optical, and Luminescent Properties of Complex Oxides Eu2MeO6 (Me-Mo, W), Eu2W2O9: A Combined Experimental and DFT Study.

Complex oxides Eu2MeO6 (Me-Mo, W), Eu2W2O9 were obtained by a solid-phase reaction between binary oxides. The thermodynamic and kinetic mechanisms of the reaction processes were established using a variety of physical-chemical methods. All compounds obtained in this work crystallize in the low-symmetry monoclinic system, forming complex framework structures, which determine a set of very valuable physical-chemical properties. Comparison of experimental Kubelka-Munk functions and DFT- calculated absorption spectra shows adequate agreement and reveals the origin of the fundamental absorption. In addition, the deficiency in DFT calculations in the part of mutual contribution of CTBs of Mo-O and W-O, from one side, and Eu-O contributions, from the other side, is reported. Calculations of absorption spectra are shown to be superior to band structure analysis in the determination of optical band gaps. Additionally, luminescent properties of Eu2MeO6 and Eu2W2O9 compounds were investigated. These studies provide a better understanding of the electronic and optical properties of the compounds Eu2MeO6 and Eu2W2O9, along with their potential applications in various areas.

Synergistic photocatalysis for bacteria inactivation and organic pollutant removal by S-scheme heterojunction InVO4/Bi5O7I: Performance evaluation and mechanism investigation

The low efficiency of charge carrier separation is a major limitation hindering the application of photocatalytic technology. Constructing S-scheme heterojunction photocatalysts not only effectively promotes the separation of charge carriers, but also maximizes the oxidative and reductive capabilities of the two monomers. In this study S-scheme heterogeneous InVO4/Bi5O7I photocatalyst was synthesized by hydrothermal method combined with calcination. The optimal sample 20 % InVO4/Bi5O7I can completely deactivate Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) in 30 min, remove 20 mg/L TC 76.0 % in 60 min and 20 mg/L BPA 93.0 % in 90 min. Intermediate products of TC and BPA degradation were detected using LC-MS, and possible degradation pathways were proposed. The photocurrent and electrochemical impedance spectroscopy (EIS) tests confirm that InVO4/Bi5O7I exhibits excellent photocurrent intensity and photocarrier migration ability, which are crucial reasons for the enhancement of the photocatalytic performance of the InVO4/Bi5O7I composite. Capture experiments indicate that OH, O2−, h+ and e−are reactive species. EPR further confirms the generation of OH and O2−. Combined with Kelvin probe force microscopy (KPFM) and band structure analysis, it is proposed that InVO4/Bi5O7I has an S-scheme charge transfer mechanism.

Design and optimization of (FA)2BiCuI6-based double perovskite solar cells using kesterite CBTS as hole transport layer for high power conversion and quantum efficiency

This work introduces the design of a novel architecture for double perovskite solar cells (DPSCs) utilizing (FA)2BiCuI6, known for its enhanced stability relative to single perovskite materials for production of efficient, ultra-thin solar cells. The proposed architecture features a unique device configuration of ITO/WO3/(FA)2BiCuI6/Cu2BaSnS4/W, incorporating a Kesterite type Cu-based quaternary chalcogenide material, Cu2BaSnS4 known as CBTS, is used as hole transport layer (HTL) with a bandgap of 1.9 eV, WO3 as the electron transport layer (ETL) with a 2.6 eV bandgap, and (FA)2BiCuI6 as the absorber layer with a 1.55 eV bandgap. The study provides an in-depth theoretical analysis of the energy band structure, defects, and quantum efficiency of the DPSC, highlighting the device’s post-optimization photovoltaic parameters. Remarkably, the optimized DPSC demonstrated superior performance with a PCE of 24.63%, Voc of 1.16 V, Jsc of 25.67 mA cm−2, and FF of 82.87%. The research also explores the effects of various factors on photovoltaic performance, including temperature, interface defect, and generation and recombination rates, as well as work function of back contact materials. The results underscore the exceptional potential of (FA)2BiCuI6, especially when combined with the HTL CBTS, in significantly reducing sheet resistance and enhancing the overall performance of solar cells. The design is validated using the SCAPS-1D simulation software tool.

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.

A comparative spin orbit coupling DFT study of opto-electronic properties of [formula omitted] and [formula omitted] bulk crystal

Bi2Se3 and Bi2Te3 are the ideal candidate for spintronics and many other novel applications due to their strong opto-electronic properties. These materials are regarded as topological insulator as they portray band inversion which is considered to be a key signature of topology. Moreover, because of their superior opto-electronic qualities, Bi2Se3 and Bi2Te3 are intriguing in the realm of optical and electronic applications. This paper compares the optical and electronic characteristics of Bi2Te3 and Bi2Se3 in the framework of density functional theory taking PBE-GGA and mBJ-GGA as exchange correlation potential. The analysis of band structure and density of states (DOS) confirms the gapped nature without and with SOC calculation. The introduction of SOC gives the accurate result which matches with the experimental figure. Optical properties including reflectivity, absorption coefficient, energy loss function, refractive index, extinction coefficient, and optical conductivity are analyzed without and with SOC. We have also calculated birefringence, dichroism, and the optical skin depth which has not been reported yet for those compounds. The spectroscopic limited maximum efficiency (SLME), which theoretically determines the power conversion efficiency (PCE) of solar cells is also calculated. Based on the optical and electronic properties, possible uses of Bi2Se3 and Bi2Te3 are discussed without and with SOC effect.

The structural, electronic and magnetic properties of [formula omitted] anti-perovskite

A comprehensive exploration of the structural, electronic, and magnetic attributes of anti-perovskite Fe3ZnC carbides was carried out using Density Functional Theory (DFT) and Monte Carlo Simulation (MCS). These anti-perovskite materials possess a unique structure where cation and anion positions are interchanged within the perovskite framework. Our study involves a comparative analysis of the electronic band structures and density of states (DOS) for Fe3ZnC, considering prior theoretical and experimental research. Understanding these anti-perovskite materials' band structures and DOS is pivotal for their effective utilization in magnetic sensors and magnetic refrigeration applications. Our results indicate that Fe3ZnC displays ferromagnetic metallic behavior, particularly when applying the Generalized Gradient Approximation (GGA). Notably, there is a significant overlap between the valence (VB) and conduction (CB) bands. Furthermore, MCS predicts a second-order ferromagnetic-to-paramagnetic transition in the anti-perovskite Fe3ZnC compound, characterized by a notably high Curie temperature. These insights advance our understanding of these materials, paving the way for their effective utilization in magnetic technologies.

Enhancing visible-light-driven photocatalysis: unveiling the remarkable potential of H2O2-assisted MOF/COF hybrid material for organic pollutant degradation.

In this study, we synthesized MOF/COF hybrid material (NH2-MOF-5/MCOF) by integrating NH2-MOF-5 (Zn) with a melamine-based COF (MCOF) to target the photocatalytic degradation of methylene blue (MB) dye. Characterization using SEM, XRD, XPS, FT-IR, and UV-DRS confirmed the synthesized MOF/COF hybrid's exceptional photocatalytic performance under visible light. The addition of H2O2 significantly enhanced the photocatalytic degradation, achieving removal rates of 90%, 92%, and 57% for 11.75mg L-1, 30mg L-1, and 83mg L-1 of MB, respectively. Kinetic studies revealed first-order kinetics, with a rate constant nearly 3.5 times higher with added H2O2. We proposed a comprehensive photocatalytic mechanism elucidated through energy band structure analysis and scavenger tests. Our findings revealed the formation of a heterojunction between NH2-MOF-5 and MCOF, which mitigates electron-hole recombination, with ∙OH identified as the principal species governing methylene blue degradation. Moreover, the NH2-MOF-5/MCOF hybrid displayed excellent reusability and chemical stability over six cycles. Notably, this H2O2-assisted hybrid material demonstrated the removal of 99% of ibuprofen, a pharmaceutical drug, showcasing its broad applicability in removing organic contaminants in aqueous solutions, thereby holding great promise for wastewater treatment.

DFT study of optoelectronic and thermoelectric properties of pure and doped double perovskite Cs2SnI6 for solar cell applications

The global need of energy is raising day by day. To meet this demand double perovskites (DPs) can play a vital role for energy conversion devices. In this letter, we formulated and examined lead-free defect perovskites using a combination of tellurium and tin, denoted as Cs2Sn1-xTexI6 (0, 0.25), utilizing density functional theory which include structural, optical and thermal behavior. Both the optimized volume and lattice parameter exhibit a linear increase with the Te content in Cs2Sn1-xTexI6 (CsSnTeI). The negative value of formation energy for both pure and doped materials along with their Poisson and Pugh ratio confirm the stability of these materials. The band structure analysis reveals its semiconducting behavior, with the band gap expanding proportionally to the increased Te concentration with band gap value of pure (1.20 eV) and doped 91.43 eV) double perovskites. Optical characteristics, including the dielectric function and absorption coefficient, were also analyzed. To expose their potential use of Cs2Sn1-xTexI6 (0, 0.25) in thermoelectric devices, temperature dependent thermoelectric features are investigated reveal that suitability of these materials for energy conversion purposes.

Investigating electrocatalytic properties of β12-borophene as a cathode material for an efficient lithium-oxygen battery: a first-principles study

Responding to the pressing need to mitigate climate change effects due to fossil fuel consumption, there is a collective push to transition towards renewable and clean energy sources. However, the effectiveness of this move depends on an efficient energy storage system that surpasses current lithium-ion battery technology. The lithium-oxygen battery, having significantly high theoretical specific capacity compared to other systems, has emerged as a promising solution. However, the issues of poor cathode electrode conductivity and slow kinetics during discharge product formation have limited its practical applications. In this work, the first principles-based density functional theory was used to investigate the electrocatalytic properties of β12-borophene as a cathode electrode material for a high-performance lithium-oxygen battery. The adsorption energy, charge density distributions, Gibbs free energy changes, and diffusion energy barriers of lithium superoxide (LiO2) on β12-borophene were calculated. Our findings revealed several important insights: The adsorption energy was found to be − 3.70 eV, suggesting a strong tendency for the LiO2 to remain anchored to the material during the discharging process. The dynamics in the charge density distributions between LiO2 and the β12-borophene substrate exhibited complex behavior. The analysis of the Gibbs free energy changes of the reactions yielded an overpotential of − 1.87 V, this moderate value suggests spontaneous reactions during the formation of the discharge products. Most interestingly, the density of states and band structure analysis suggested the preservation of metallic properties and improved electrical conductivity of the material after the adsorption of LiO2. Additionally, β12-borophene has a relatively low diffusion energy barrier of 1.08 eV, implying effortless diffusion of the LiO2 and an increase in the rate of discharging process. Ultimately, the predicted electronic properties of β12-borophene, make it a strong candidate as a cathode electrode material for an efficient lithium-oxygen battery.

Investigation of structural, morphological, optical and electronic properties of Cu-doped PbS thin films: a comparative experimental and theoretical study

Thin film technology has emerged as a cornerstone in optoelectronics, enabling the fabrication of compact, lightweight devices with enhanced performance and efficiency through precise control of the nanoscale thicknesses of functional materials. The current study explores the impact of copper (Cu) doping (3.125%, 6.25%, and 12.5%) on lead (Pb) sites in PbS to examine the structural, morphological, electronic, optical, and thermoelectric characteristics, employing both experimental and theoretical approaches. Polycrystalline thin films of PbS are deposited by spin coating technique on glass substrates. The XRD study discloses the cubic crystal structure of pristine and Cu-doped PbS with nominal variation in d-spacing. Surface morphological investigations reveal that Cu-doping transforms the coffee beans like grains to nanoplates that significantly affect the surface homogeneity and porosity. The tuning of band structure in the visible range, 1.64–2.21 eV is witnessed in the band structure analysis. Moreover, the experimental results are complemented by a theoretical study using WIEN2k software. Theoretical study exhibits the direct bandgap nature and with the incorporation of Cu, it increases from 0.89 to 2.11 eV. The density of states spectra for Cu-doped PbS exhibits strong hybridization between p-states of Pb and S, and d-states of Cu. Optical findings demonstrate significant variations in the absorption spectrum, which result in modifications in the optical energy band gap and peculiar optical parameters of doped samples. At room temperature, the increase in electrical conductivity (σ/τ) from 0.2 × 1020 (Ω.m.s)−1 for PbS to 0.3 × 1020, 3.1 × 1020 and 7.8 × 1020 (Ω.m.s)−1, thermal conductivity from 0.25 × 1014 W m.K.s−1 to 0.30 × 1014, 2.4 × 1014 and 5.2 × 1014 W m.K.s−1 and decrease in Seebeck coefficient from 72 to 35, 13 and 8 μV/K with the inclusion of Cu up to 3.125, 6.25 and 12.5% offer the potential for advancing thermoelectric technology. This could lead to improved efficiency and practical utilization in energy harvesting and waste heat recovery.

Enhanced terahertz ISBT in GaAsBi/AlGaAs quantum well: impact of doping modulation

One of the pivotal characteristics of quantum wells (QW) designed for applications in filters or modulators is its absorption coefficient. This study investigates the combined influence of doping and active layer thickness on the absorption coefficient in GaAsBi/AlGaAs quantum wells. The self-consistent coupling between Schrödinger and Poisson equations was employed for this purpose. A comprehensive analysis of conduction band structure, energy levels, potentials, and densities is presented. This analysis discerns the effects of doping on intersubband transitions (ISBTs) in the terahertz (THz) frequency domain. An introduction of a donor impurity into the system greatly influenced the intersubband absorption coefficient, increasing its intensity and causing the optical response to shift toward the lowest frequency. The obtained resonant peak energies, situated within the terahertz spectrum, hint at promising applications for GaAsBi-based devices within this frequency band.

Covalent surface modification of single-layer graphene-like BC6N nanosheets with reactive nitrenes for selective ammonia sensing via DFT modeling

Novel graphene-like nanomaterials with a non-zero bandgap are important for the design of gas sensors. The selectivity toward specific targets can be tuned by introducing appropriate functional groups on their surfaces. In this study, we use first-principles simulations, in the form of density functional theory (DFT), to investigate the covalent functionalization of a single-layer graphitized BC6N with azides to yield aziridine-functionalized adducts and explore their possible use to realize ammonia sensors. First, we determine the most favorable sites for physical adsorption and chemical reaction of methylnitrene, arising from the decomposition of methylazide, onto a BC6N monolayer. Then, we examine the thermodynamics of the [1 + 2]–cycloaddition reaction of various phenylnitrenes and perfluorinated phenylnitrenes para-substituted with (R = CO2H, SO3H) groups, demonstrating favorable energetics. We also monitor the effect of the functionalization on the electronic properties of the nanosheets via density of states and band structure analyses. Finally, we test four dBC6N to gBC6N substrates in the sensing of ammonia. We show that, thanks to their hydrogen bonding capabilities, the functionalized BC6N can selectively detect ammonia, with interaction energies varying from −0.54 eV to −1.37 eV, even in presence of competing gas such as CO2 and H2O, as also confirmed by analyzing the change in the electronic properties and the values of recovery times near ambient temperature. Importantly, we model the conductance of a selected substrate alone and in presence of NH3 to determine its effect on the integrated current, showing that humidity and coverage conditions should be properly tuned to use HO2C-functionalized BC6N-based nanomaterials to develop selective gas sensors for ammonia.

Ab initio Investigation of quasi-one-dimensional ternary chalcogenides Sr2ZnX3 (X = S, Se, Te) for efficient photovoltaic and thermoelectric applications

The quest for sustainable and renewable energy sources has become a vital global mission. Transition metal chalcogenide materials have garnered significant attention due to their unique low-dimensional physical properties. In this work, we explore the impact of ionic radius in modulating the physical properties of ternary chalcogenides by calculating structural, electronic, optical, and thermoelectric properties of Sr2ZnX3 (X = S, Se, Te) materials using first-principles density functional theory (DFT) as implemented in the WIEN2k program. To evaluate the effect of ionic radius, two novel semiconductors Sr2ZnSe3 and Sr2ZnTe3, were constructed using similar isostructural material Sr2ZnS3. Further optimized structure reveals that the corner-sharing ZnX4 tetrahedra extended along the b-axis confirms the quasi-one-dimensional (Q1D) nature of Sr2ZnX3 materials. Band structure analysis revealed a wide direct bandgap nature with the values of Sr2ZnS3 (3.4 eV), Sr2ZnSe3 (2.8 eV) and Sr2ZnTe3 (1.75 eV), respectively. The lower effective mass of electrons and holes suggests higher carrier mobility and charge recombination rates, vital for photovoltaic applications. The optical properties of the materials are studied in the energy range of 0–10 eV (IR–Vis–UV region). We found that Sr2ZnTe3 material exhibits higher values of dielectric function, absorption coefficient (α≈106 cm−1), refractive index, and lower reflectivity, which indicates its suitability for photovoltaic application. Thermoelectric properties are crucial for assessing material utility in thermoelectric applications, and the study revealed substantial values of the Seebeck coefficient, electrical conductivity, figure of merit (ZT) greater than 2, power factor, and lower electronic thermal conductivity. The studied properties signify Sr2ZnX3 materials as potential candidates for light-emitting semiconductors and thermoelectric applications.