First-principles Density Functional Theory Research Articles

A Review of Fluoride Removal from Phosphorous Gypsum: A Quantitative Analysis via a Machine Learning Approach

This review comprehensively explores fluoride removal from phosphogypsum, focusing on its composition, fluorine-containing compounds, characterization methods, and defluorination techniques. It initially outlines the elemental composition of phosphogypsum prevalent in major production regions and infers the presence of fluorine compounds based on these constituents. The study highlights X-ray photoelectron spectroscopy (XPS) as a pivotal method for characterizing fluorine compounds, emphasizing its capability to determine precise binding energies essential for identifying various fluorine species. Additionally, the first-principle density functional theory (DFT) is employed to estimate binding energies of different fluorine-containing compounds. Significant correlations are observed between the total atomic energy of binary fluorides (e.g., of alkali metals, earth metals, and boron group metals) and XPS binding energies. However, for complex compounds like calcium fluorophosphate, correlations with the calculated average atomic total energy are less direct. The review categorizes defluorination methods applied to phosphogypsum as physical, chemical, thermal, and thermal-combined processes, respectively. It introduces neural network machine learning (ML) technology to quantitatively analyze and optimize reported defluorination strategies. Simulation results indicate potential optimizations based on quantitative analyses of process conditions reported in the literature. This review provides a systematic approach to understanding the phosphogypsum composition, fluorine speciation, analytical methodologies, and effective defluorination strategies. The attempts of adopting DFT simulation and quantitative analysis using ML in optimization underscore its potential and feasibility in advancing the industrial phosphogypsum defluorination process.

First-principles study of metal Li adsorption on RE-MoSe2 surface

This study focuses on the modification of the intrinsic MoSe2 using rare earth (RE) elements and investigates its structure, adsorption energy, magnetic properties and work function. Modification studies show that all doping models exhibit metallic properties and all introduce varying degrees of magnetism. In order to investigate the effect of modification means on the adsorption effect, the adsorption of Li on RE-MoSe2 at different sites was investigated by using first-principles density functional theory. It is found that although the doping of La element produces the strongest magnetism. However, its magnetism is significantly weakened or even disappears when Li is adsorbed on the Mo top site of the La-MoSe2 system. The adsorption energy of Li for the La-MoSe2 system is the opposite of what was concluded for the Ce-MoSe2 and Eu-MoSe2 systems. The adsorption stability of the Se top site of the La-MoSe2 system is the poorest, whereas it is the strongest in the other two systems. Research has shown that RE-MoSe2 could be a potential candidate for Li-absorbing materials.

Theoretical Study of Molybdenum Separation from Molybdate Assisted by a Terahertz Laser

Molybdenum (Mo) is a rare and important element extensively utilised in aerospace, radar communications, optoelectronic devices, and the military. This study proposes an environmentally friendly physical method based on photon–phonon resonance absorption for the separation of Mo from sodium molybdate (Na2MoO4). We examined the vibrational spectrum of Na2MoO4 using the CASTEP code, employing first-principles density functional theory. Through dynamic process analysis, we analysed the vibrational modes and assigned peaks corresponding to experimental infrared (IR) and Raman data. We focused on the vibrational modes associated with Mo and identified that the highest-intensity IR-active peak at 858 cm−1 corresponded to Mo–O bond asymmetric stretching. Therefore, we propose the use of a high-power terahertz laser at ~25 THz to facilitate the separation of Mo from Na2MoO4. Experimental investigations are expected in the future.

Do Molecules Tunnel through Nanoporous Graphene?

The molecular transport and quantum tunneling of H2 and H2O molecules through nanoporous graphene is studied using computational modeling and first-principles density functional theory. It is demonstrated that molecules with sufficiently high kinetic energies can tunnel through nanopores. It is also demonstrated that molecules can be trapped in front of a nanopore or behind it. These investigations help us learn the behavior of molecules in and around the nanopores of graphene. They also help us learn the fundamentals of molecular tunneling. We believe nanoporous graphene can play important roles for gas separation and nanofiltration.

Ag Intercalation in Layered Cs3Bi2Br9 Perovskite for Enhanced Light Emission with Bound Interlayer Excitons.

Cesium bismuth bromide (CBB) has garnered considerable attention as a vacancy-ordered layered perovskite with notable optoelectronic applications. However, its use as a light source has been limited due to its weak photoluminescence (PL). Here, we demonstrate metal intercalation as a novel approach to engineer the room-temperature PL of CBB using experimental and computational methods. Ag, when introduced into CBB, occupies vacant sites in the spacer region, forming octahedral coordination with surrounding Br anions. First-principles density functional theory calculations reveal that intercalated Ag represents the most energetically stable Ag species compared to other potential forms, such as Ag substituting Bi. The intercalated Ag forms a strong polaronic trap state close to the conduction band minimum and quickly captures photoexcited electrons with holes remaining in CBB layers, leading to the formation of a bound interlayer exciton, or BIE. The radiative recombination of this BIE exhibits bright room-temperature PL at 600 nm and a decay time of 38.6 ns, 35 times greater than that of free excitons, originating from the spatial separation of photocarriers by half a unit cell separation distance. The BIE as a new form of interlayer exciton is expected to inspire new research directions for vacancy-ordered perovskites.

Ag Intercalation in Layered Cs3Bi2Br9 Perovskite for Enhanced Light Emission with Bound Interlayer Excitons.

Cesium bismuth bromide (CBB) has garnered considerable attention as a vacancy-ordered layered perovskite with notable optoelectronic applications. However, its use as a light source has been limited due to its weak photoluminescence (PL). Here, we demonstrate metal intercalation as a novel approach to engineer the room-temperature PL of CBB using experimental and computational methods. Ag, when introduced into CBB, occupies vacant sites in the spacer region, forming octahedral coordination with surrounding Br anions. First-principles density functional theory calculations reveal that intercalated Ag represents the most energetically stable Ag species compared to other potential forms, such as Ag substituting Bi. The intercalated Ag forms a strong polaronic trap state close to the conduction band minimum and quickly captures photoexcited electrons with holes remaining in CBB layers, leading to the formation of a bound interlayer exciton, or BIE. The radiative recombination of this BIE exhibits bright room-temperature PL at 600 nm and a decay time of 38.6 ns, 35 times greater than that of free excitons, originating from the spatial separation of photocarriers by half a unit cell separation distance. The BIE as a new form of interlayer exciton is expected to inspire new research directions for vacancy-ordered perovskites.

Interfacial engineering dominated passivation strategy to facilitate performance improvement of CsSnCl3 PSCs by induced Sn–O bonds: Insight from DFT calculations and device simulations

Defect passivation of perovskite surface not only reduces non-radiative recombination due to defect trapping charge, but also modulates the interfacial structure and energy levels, making it an effective means of solving the stability problem of perovskite materials. This work provides a passivation strategy for CsSnCl3 perovskite, and the interfacial interactions between CsSnCl3 and the passivation agent (PbSO4 and PbCO3) are explored based on first-principles density functional theory. By introducing PbSO4 and PbCO3 with multifunctional quantum dots, strong Sn-O bonds are formed with unsaturated coordination and dangling bonds on the surface of CsSnCl3. Binding sites of water molecules and impurities would be occupied by these bonds, to achieve surface passivation and dehumidification effects, and significantly improve the optical properties of CsSnCl3. PbCO3/SnCl and PbSO4/SnCl constructed the satisfactory interfacial energy level structures. PbCO3/SnCl exhibited excellent light absorption performance ranging in 0 ∼ 1200 nm. Introducing PbSO4 and PbCO3 reduced the refractive index of CsSnCl3 exhibiting excellent extinction properties. According to the simulation of Solar Design, perovskite solar cells (PSCs) constructed by (PbSO4, PbCO3)/CsSnCl3 as the active layer achieved power conversion efficiencies of 15.1946 % and 17.3783 %, respectively. This work’s research and design results provide a passivation strategy and PSCs design scheme for CsSnCl3 surface defects, which is of great significance for further modification of CsSnCl3 to better apply in photovoltaic field.

Hydrogen storage in Ti doped 4-6-8 biphenylene (Ti.C468): Insights from density functional theory

Hydrogen storage exploration in carbon-based materials is pivotal for advancing energy technologies. This study employs first-principles Density Functional Theory (DFT) calculations, utilizing the PBE functional with the VASP code, to investigate the 4-6-8 biphenylene (C468) and its derivatives, a distinctive 2D carbon structure. Both pristine C468 and its titanium-decorated variants (1TiC468 and 2TiC468) are analyzed. 1TiC468 and 2TiC468 exhibit maximum hydrogen molecule accommodation of up to 12 and 24, achieving gravimetric densities of 6.713 wt% and 11.188 wt%, respectively, with adsorption energies ranging from −0.132 eV/H2 to −0.399 eV/H2. These gravimetric values align with or surpass DOE guidelines. Additionally, comparative analysis indicates enhanced hydrogen adsorption due to Ti presence in C468. Molecular dynamics (MD) and phonon dispersion studies confirm the stability of mTiC468 (m = 1 and 2) systems at 300K. These findings underscore the potential of Ti-decorated C468 as hydrogen storage candidates, expanding the applications of carbon-based materials in energy storage.

Search for an antiferromagnetic Weyl semimetal in (MnTe) m (Sb2Te3) n and (MnTe) m (Bi2Te3) n superlattices

The interaction between topology and magnetism can lead to novel topological materials including Chern insulators, axion insulators, and Dirac and Weyl semimetals. In this work, a family of van der Waals layered materials using MnTe and Sb2Te3 or Bi2Te3 superlattices as building blocks are systematically examined in a search for antiferromagnetic Weyl semimetals, preferably with a simple node structure. The approach is based on controlling the strength of the exchange interaction as a function of layer composition to induce the phase transition between the topological and the normal insulators. Our calculations, utilizing a combination of first-principles density functional theory and tight-binding analyses based on maximally localized Wannier functions, clearly indicate a promising candidate for a type-I magnetic Weyl semimetal. This centrosymmetric material, Mn10Sb8Te22 (or (MnTe) m (Sb2Te3) n with m = 10 and n = 4), shows ferromagnetic intralayer and antiferromagnetic interlayer interactions in the antiferromagnetic ground state. The obtained electronic bandstructure also exhibits a single pair of Weyl points in the spin-split bands consistent with a Weyl semimetal. The presence of Weyl nodes is further verified with Berry curvature, Wannier charge center, and surface state (i.e. Fermi arc) calculations. Other combinations of the MnSbTe-family materials are found to be antiferromagnetic topological or normal insulators on either side of the Mn:Sb ratio, respectively, illustrating the topological phase transition as anticipated. A similar investigation in the homologous (MnTe) m (Bi2Te3) n system produces mostly nontrivial antiferromagnetic insulators due to the strong spin–orbit coupling. When realized, the antiferromagnetic Weyl semimetals in the simplest form (i.e. a single pair of Weyl nodes) are expected to provide a promising candidate for low-power spintronic applications.

The first principle study on the hydrogen storage properties of monolayer and bilayer α-graphyne decorated by alkali metal atoms

Using the first-principles density functional theory, the hydrogen storage properties of monolayer and bilayer α-graphyne systems decorated by alkali metal are investigated. The results of band structure and density of state analysis indicate that alkali metal decoration enhances the chemical activity of the adsorption substrate, leading to increased H2 adsorption capacities for Li, Na and K decorated monolayer systems (15.0 wt.%, 14.5 wt.%, 10.7 wt.%, respectively). The combined action of interlayer force and decorated metal atoms results in higher H2 adsorption capacities for Li, Na and K decorated bilayer systems (17.7 wt.%, 16.9 wt.%, 13.0 wt.%, respectively), which means the bilayer graphyne structures enhance the storage capacities for decorated structures. Additionally, the Na decorated rhombus bilayer system demonstrates the highest adsorption density of H2 molecules between α-graphyne layers. Overall, alkali metal decorated monolayer and bilayer systems exhibit promising H2 adsorption potentials.

Highly Stable Two-Dimensional Janus MXY-Based van der Waals Heterostructures for Exceptional Solar Cell Performance

The development and utilization of solar energy are extremely important for alleviating energy and environmental problems. Herein, we comprehensively fabricated a series of two-dimensional Janus MXY-based van der Waals heterostructures (M=Mo, W; X, Y=S, Se, Te, and X≠Y) and thoroughly investigated their potential applications in solar cells using first-principles density functional theory. Further analysis identifies 20 heterostructures with power conversion efficiencies (PCEs) exceeding 20%. Additionally, the impact of spin-orbit coupling (SOC) effects and intrinsic dipole correction on band structures and PCEs is examined. Particularly noteworthy are the WSSe/WSeTe SeSe BB and WSeTe/WSTe TeTe BB' vdWHs, exhibiting superior PCEs of 19.25% (23.51%) and 21.53% (20.49%) with (without) SOC effects and dipole correction, alongside minimal exciton binding energies (0.36 eV and 0.32 eV), excellent stability, and high light absorption coefficients (105∼106 cm−1). These outstanding values surpass most reported results. These findings underscore the potential of Janus TMD vdWHs, particularly WSSe/WSeTe SeSe BB and WSeTe/WSTe TeTe BB' configurations, for advanced solar cell applications, offering valuable theoretical insights for future experimental investigations.

Unlocking the structural, mechanical, optical, and electronic properties of novel inorganic cubic lead free halide perovskites Ca3SbX3 (X = F, Cl, Br, I)

The solar industry is increasingly focusing on lead (Pb)-free inorganic cubic halide perovskite materials owing to their exceptional structural, mechanical, optical and electronic characteristics. We thoroughly conducted an extensive study of structural, mechanical, optical, and electronic properties of Ca3SbX3 (X=F, Cl, Br and I) using first-principles density-functional theory (FP-DFT). The proposed perovskites have shown semiconductor properties with direct bandgap values of 2.24 eV, 1.83 eV, 1.67 eV, and 1.35 eV for Ca3SbF3, Ca3SbCl3, Ca3SbBr3, and Ca3SbI3, respectively, at the G point using the GGA-PBE. Additionally, the perovskites have also shown minimal losses, and exceptional absorption coefficients. Therefore, they possess the potential to be utilized in photovoltaic cells and various other optoelectronic devices. Hence, this investigation offers insights for advancing the practical development of Pb-free hybrid solar cells and other types of optoelectronic devices.

DFT Analysis of elastic and optoelectronic Properties of Cs2NaXCl6 (X=In, La, Sc, Y) Double Perovskite Compounds

This study employs first-principles Density Functional Theory (DFT) to investigate the structural, electronic, and optical properties of double perovskites Cs2NaXCl6 (X = In, La, Sc, and Y) compounds. By applying various functionals (GGA-PBE, GGA-PBEsol, HSE06, and mBJ), we ensure an accurate and thorough description of their electronic structures and other physical properties. Our analysis reveals excellent mechanical, thermodynamic, and dynamical stability of Cs2NaXCl6 compounds. Band gap calculations employing mBJ and HSE06 functionals reveal wide direct band gaps ranging from 4.1 to 6.4 eV, with notable contributions from Cl-p states near the valence band maximum. Furthermore, electron density analysis highlights a mixed covalent-ionic bonding nature, predominantly ionic. Additionally, the optical conductivity and absorption spectra peaks extend beyond the visible region, indicating potential applications in ultraviolet (UV) technologies. Finally, thermal conductivity analyses exhibit a significant reduction with increasing temperature, suggesting promising applications in high-temperature thermal insulation.

Novel membrane bioreactor with iron-tannin-framework based membrane for effluent quality improvement and fouling control

A 10 L membrane bioreactor (MBR) was constructed with novel iron-tannin-framework ultrafiltration membrane (ITUM) for membrane fouling mitigation and effluent quality improvement. Compared to commercial ultrafiltration membrane (CUM) in the same MBR, ITUM exhibited hydrophilicity with a contact angle of 64.18° (71.36° for CUM), resulting the permeance of ITUM (50.2 L m-2h−2 bar−1) 1.8 times higher than CUM. During 70-day operation, ITUM was consistently run at lower transmembrane pressure. After operation, the polyethersulfone (PES) peak intensity of ITUM reduced less than 1 % (85 % for CUM), which indicated a thinner sludge layer on ITUM. Meanwhile, the average effluent chemical oxygen demand concentration for ITUM and CUM achieved 16.69 and 17.60 mg L-1 in stable phase, respectively. For NH4+-N, it could reach 0 and 0.04 mg L-1. 16 s RNA results showed that Saccharibacteria accounted for 1.48 % and 1.20 % on ITUM and CUM, respectively. According to first-principles density functional theory simulations, simulated adsorption energies was −1.330 eV for gram-positive bacteria (such as Saccharibacteria). It was −0.867 eV for Fe(Ⅲ) to gram-negative bacteria. It suggests that ITUM could easily attract microorganisms with the ability of polysaccharide degradation, while reducing this type of pollutants deposition on membrane. Therefore, the ITUM received a more superior effluent quality and membrane fouling resistance.

DFT analysis of elastic and optoelectronic properties of Cs2NaXCl6 (X=In, La, Sc, Y) double perovskite compounds

This study employs first-principles Density Functional Theory (DFT) to investigate the structural, electronic, and optical properties of double perovskites Cs2NaXCl6 (X = In, La, Sc, and Y) compounds. By applying various functionals (GGA-PBE, GGA-PBEsol, HSE06, and mBJ), we ensure an accurate and thorough description of their electronic structures and other physical properties. Our analysis reveals excellent mechanical, thermodynamic, and dynamical stability of Cs2NaXCl6 compounds. Band gap calculations employing mBJ and HSE06 functionals reveal wide direct band gaps ranging from 4.1 to 6.4 eV, with notable contributions from Cl-p states near the valence band maximum. Furthermore, electron density analysis highlights a mixed covalent-ionic bonding nature, predominantly ionic. Additionally, the optical conductivity and absorption spectra peaks extend beyond the visible region, indicating potential applications in ultraviolet (UV) technologies. Finally, thermal conductivity analyses exhibit a significant reduction with increasing temperature, suggesting promising applications in high-temperature thermal insulation.

Enhancement of electrochemical stability by molecular cation vacancies of the electrode material CH3NH3NiCl3 for lithium-ion batteries

At present, efforts are being made to find new low-cost materials for photovoltaic, optoelectronic and energy storage applications. In this regard, compounds of the halide perovskite type have been increasingly studied over the past few years. The incorporation of small cations in these compounds and their possible use in rechargeable batteries can be achieved by the electrochemical reversibility technique, where perovskites with large cations are used to obtain a new isostructural compound with smaller cations and large interstitial space or free vacancies for ionic transport. The present work studied the electrochemical reversibility of lithium-ion into CH3NH3NiCl3 (MANiCl3) active material, after the formation of MA± vacancies or interstitial spaces, taking both experimental and theoretical approaches. The material displayed an anodic behavior and an initial capacity of discharge of ca. 170 mA h/g at 0.2C (0.1 mA), a full capacity retention up to the first 25 cycles of charge–discharge, and even reached a retention of up to 80 % of initial capacity at the 80th cycle. First-principles density functional theory calculations show that the shape of the crystal lattice and volume changes of all the different phases involved in the electrochemical process are tiny, at about 3 Å3 per cell. In addition, there are no appreciable elastic contributions to the energy variation during the de-lithiation/lithiation process, indicating that memory effects are not an issue. The calculated formation energies of the lithiated structures and the open circuit voltages are −2.91 eV and 1.33 V for LinMA1-nNiCl3 and −1.41 eV and 2.91 V for Li2nMA1-nNiCl3, respectively. These findings suggest that incorporating one or, at most, to two lithium atoms is favorable for the overall stability and electrochemical performance.

Novel membrane bioreactor with iron-tannin-framework based membrane for effluent quality improvement and fouling control

A 10 L membrane bioreactor (MBR) was constructed with novel iron-tannin-framework ultrafiltration membrane (ITUM) for membrane fouling mitigation and effluent quality improvement. Compared to commercial ultrafiltration membrane (CUM) in the same MBR, ITUM exhibited hydrophilicity with a contact angle of 64.18° (71.36° for CUM), resulting the permeance of ITUM (50.2 L m-2h−2 bar−1) 1.8 times higher than CUM. During 70-day operation, ITUM was consistently run at lower transmembrane pressure. After operation, the polyethersulfone (PES) peak intensity of ITUM reduced less than 1 % (85 % for CUM), which indicated a thinner sludge layer on ITUM. Meanwhile, the average effluent chemical oxygen demand concentration for ITUM and CUM achieved 16.69 and 17.60 mg L-1 in stable phase, respectively. For NH4+-N, it could reach 0 and 0.04 mg L-1. 16 s RNA results showed that Saccharibacteria accounted for 1.48 % and 1.20 % on ITUM and CUM, respectively. According to first-principles density functional theory simulations, simulated adsorption energies was −1.330 eV for gram-positive bacteria (such as Saccharibacteria). It was −0.867 eV for Fe(Ⅲ) to gram-negative bacteria. It suggests that ITUM could easily attract microorganisms with the ability of polysaccharide degradation, while reducing this type of pollutants deposition on membrane. Therefore, the ITUM received a more superior effluent quality and membrane fouling resistance.

DFT formalism studies on the structural and electronic properties of hexagonal graphene quantum dot with B, N and Si substitutional impurities

The study of carbon-based nanostructured materials is a highly active research field, that has made significant progress in the study of twodimensional materials and nanotechnology. The interest in these materials is mainly attributed to the fascinating properties they exhibit, as seen in the case of graphene as a 2D material, as well as emergence on numerous novel 2D materials and their heterostructures. Additionally, there is important interest in systems such as 2D quantum dots. Therefore, this work focuses on the systematic study of graphene quantum dots of various sizes, all within the framework of first-principles density functional theory. We started with the simplest graphene quantum dot (GQD) structure, benzene (C6H6), which consist of six carbon atoms passivated with hydrogen atoms. We then increased its size by adding more aromatic rings, resulting in the following GQD configurations: C24H12, C54H18, C96H24, C150H30 and C216H36. We report the density of states (DOS) and the imaginary part of the dielectric function (ε2) for the system, analyzing both the pristine configuration and the effect of both single and double (boron, nitrogen and silicon, denoted as Sa). The double substitutional atom study was done considering random, ortho-, meta-, and para-director positions just for the C94H24Sa2 GQD. In general, we can conclude that as the GQD increases in size, the HOMO-LUMO energy decreases. Furthermore, it is observed that boron and nitrogen exhibit their expected n-, and p-type doping characteristics, but this differs between single and double Sa substitutions. Additionally, the imaginary part of the dielectric function is highly sensitive to the positions of single and double substitutional atoms, as well as the polarization of incident light. Therefore, we suggest that these differences can be used to clearly determinate the type of substitutional atoms and their positions from optical measurements.

Exploring Potential of Lead-Free KSn0.5Ge0.5I3 Based Perovskite Solar Cell: A Combined First-Principle DFT and SCAPS-1D Study

Perovskite solar cells present a promising alternative to conventional silicon or lead-based solar cells, offering a synergistic blend of cost-effectiveness and potential for elevated power conversion efficiency. We investigated the potential of an innovative KSn0.5Ge0.5I3-based perovskite solar cell (PSC) using density functional theory (DFT) and SCAPS-1D simulation studies. Computational analysis via DFT probed the crystal structure, elastic, mechanical, and optoelectronic properties of KSn0.5Ge0.5I3. Tolerance factor computation (0.94) and negative formation energy (-3.16eV) affirmed the thermodynamic stability of the orthorhombic phase in KSn0.5Ge0.5I3. Optical variables including refractive index, absorption coefficient, dielectric function, optical loss, and reflectivity, were computed to explore KSn0.5Ge0.5I3 viability in PV applications. Band structure analysis, density of states (DOS), and projected density of states (PDOS) have been used to determine the band gap (~1.87eV), effective masses, and mobility of e-/h+. We have conducted SCAPS-1D simulation for diverse PSCs configurations using various holes transport layers (HTLs) and electron transport layers (ETLs), identified IGZO (Eg = 3.05eV) as a proficient ETL while CuSbS2 (Eg = 1.58eV) as an effective HTL. A comprehensive investigation of parameters such as absorber layer thickness, shunt and series resistance, donor and acceptor density, absorber defect density, back contact metal, temperature, and interface characteristics was undertaken, and the impact on PV device performances was assessed through current-voltage (IV) and quantum efficiency (Q.E) characteristics curves. These findings underscore the potential of KSn0.5Ge0.5I3 as a promising material for PSCs, offering a sustainable and eco-friendly avenue for future renewable energy.

Transition Metal (Cu, Pd, and Ag)-Modified Nb2S2C Monolayer for Highly Efficient Catechol Sensing: A First-Principles Investigation.

Motivated by recent advancements and the escalating application of two-dimensional (2D) gas or molecule sensors, this study explores the potential of the 2D Nb2S2C monolayer for detecting biomolecule catechol (Cc), whose excess concentration is highly dangerous to living beings. We use first-principles density functional theory (DFT) calculations to assess the Cc sensing performance of pure and transition metal (TM = Cu, Pd, Ag)-modified Nb2S2C monolayers. The Nb2S2C monolayer belonging to the new class of synthesized 2D materials, TM carbo-chalcogenides (TMCC), combines distinctive properties from both TM dichalcogenides and TM carbides and exhibits physisorption (-0.66 eV) toward the Cc molecule. Notably, the surface modifications with these TMs significantly enhanced the adsorption energy of Cc. The chemisorption of the Cc molecule on the Pd to Cu-modified monolayer is demonstrated with adsorption energies ranging from -1.09 to -1.3 eV and is due to the robust charge transfer and orbital interactions between the valence orbitals of TMs and Cc. In addition, the modification of the surface by TM leads to an increased work function sensitivity toward the Cc molecule. The study establishes the thermal stability at 300 K and dynamic stability of TM-Nb2S2C through ab initio molecular dynamics (AIMD) simulations and Phonon calculations, respectively. The theoretical estimation of achievable recovery time at 400 and 450 K for Pd and Ag and at 500 K for the Cu-modified Nb2S2C monolayer, respectively, confirms the potential practical application of the sensor for Cc detection. These compelling characteristics position the Nb2S2C monolayer as a promising nanomaterial for detecting Cc molecules in the environment.