In order to search for a new anode material for lithium-ion batteries (LIBs), a borophene/boron nitride (B/BN) interface was investigated in detail using density functional theory. Borophene is an ...excellent two-dimensional (2D) anode material that offers high charging capacity and a low energy barrier, but it suffers from stability issues when it is used in its free-standing form. The findings of this work indicate that the thermal and mechanical stabilities of the borophene epilayer are notably increased by preparing its interface with a boron nitride substrate. The electronic properties of the lithiated and delithiated interface exhibited metallic behavior, whereas the mechanical stiffness of the interface increased three times when compared with that of the pristine borophene. The thermal stability was calculated by molecular dynamics and indicated a six times increase in its value for the interface. The interface exhibited a specific charging capacity of 1698 mA h g
−1
, which is higher than that of bare borophene and several other 2D materials. Furthermore, nudged elastic band (NEB) calculations indicated a low energy barrier to diffusion of Li in the interface. These advantages of the B/BN interface make it an excellent choice as an anode material for LIBs.
In order to search for a new anode material for lithium-ion batteries (LIBs), a borophene/boron nitride (B/BN) interface was investigated in detail using density functional theory.
Phenolic compounds present in wastewater were utilized for first-principle calculations based on DFT to observe adsorption effects. Results indicate that bismuthene exhibits different adsorption ...characteristics for different compounds. Following the adsorption process, the aromatic ring remains in the same plane, while CH
3
and OH groups move upward, causing slight changes in the molecules' overall position. The calculated results show that bisphenol A has the least atomic distance (4.00 Å) from the bismuthene surface and the highest adsorption energy value (12.8509 eV), indicating the stability and smoothness of the adsorption process. The electronic properties results reveal that phenolic compounds exhibit overlapping peaks at a distance from the Fermi level, describing the stability of the adsorption system. Additionally, the charge transfer results mirror the adsorption energy calculation results, showing that the bisphenol A adsorption system accepts a greater amount of (−0.116
e
) charge from the bismuthene surface, demonstrating a strong adsorption effect.
Phenolic compounds present in wastewater were utilized for first-principle calculations based on DFT to observe adsorption effects.
•The stability problems of 2D materials.•The stability of 2D material by interface study.•The interfacial structure for energy storage applications.•The interfacial prospective of 2D material for ...sensing applications.
The discovery of two-dimensional (2D) materials like graphene inspired the researchers and scientists to develop new 2D materials. The 2D materials create extensive attention due to their novel electronic properties, large surface area, charging capacity, optical, biocompatible, unique physical and chemical properties. Many of these properties are an excellent requirement for an application of electrode for batteries and super-capacitors. The applications of 2D materials are not just confined to Opto and nano-electronics but a strong potential in gas, and biosensing technologies. The 2D materials are stackable through weak Van der Waals, therefore, used in alkali metal ion batteries as electrodes, this causes zero volume and area changes during the intercalation and deintercalation of alkali metal. Also, a large surface of 2D materials provides large storage capacity as compared to the bulk materials. The heterostructures based on 2D materials pay significant attention towards the optoelectronics, nanoelectronics and in alkali metal ion battery applications also. In this paper, we review the importance of heterostructure, stacking technique in interfacial synthesis, address their structural morphologies by the interface of 2D materials and its application for energy storage, gas, and biosensing applications. We will come up with an overview of interfacial characters and highlights about the advantages and individuality of 2D materials.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
Integrating chemical dopants into a pure lattice has fueled a novel concept of tuning the physical and chemical properties of existing materials under and beyond ambient conditions. By using density ...functional theory (DFT) calculations, we report the structural, electronic, elastic, and optical properties of pure and Mg-doped LaAlO3 structure (La1-xMgxAlO3 and LaAl1-xMgxO3), respectively, with the doping concentrations of x = 0%, 20%, 40%, 60%, 80%, and 100%. Our results show that the doping of Mg along La sites introduce new band (s, p) in the valence bands that is moved towards the conduction bands with increase of doping ration (at x = 60% with a reduced bandgap of 0.04 eV), as well as indirect to direct bandgap transition along Al sites. The density of states shows that the valence band shifts towards the Fermi level by inducing a metallicity in La1-xMgxAlO3 format at 60% configuration. Elastically, LaAlO3 experiences brittle to ductile transition for both doping systems except LaAl1-xMgxO3 at 40% configuration. The higher ranges of optical peaks for both systems are identified for 0%‒40% ranges as compared to other configurations. Fortunately, this study reveals the tunability of LaAlO3 structure in structural, electronic, elastic, and optical aspects, and also extends the availability of this material for future optoelectronic and mechanical applications.
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DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, SIK, UILJ, UKNU, UL, UM, UPUK
This research sought to determine the impact of humidity and the adsorption characteristics of CO, SO, SO2, NH3, and H2S on the surface of buckling bismuthene (b-Bi) adorned with Au for use in gas ...sensing applications. The density functional theory (DFT) including van der Waals dispersion utilized to investigate the gas sensing properties of environmentally friendly gases. All the gases exhibited physisorption except CO, which exhibited chemisorption. The Au-decorated b-Bi was found energetically stable and favorable due to its negative adsorption energy value. Moreover, the decoration of Au induces new states in the DOS and changes the nature of pure bismuthene to metallic. By adding Au to b-Bi, the CO gas's physisorption behavior transforms into chemisorption. According to the transmission results for CO and H2S gas molecules, these gases affect the system more significantly than SO, SO2, and NH3. Different famous properties were investigated in detail. Since the influence of humidity increases with an increase in adsorption energy, this type of material may continue to function even in the presence of humidity. This shows that the Au-decoration enhances the b-Bi potential for gas sensor applications.
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•Au decorated b-Bi has been found suitable for the adsorption of gases for gas sensing applications.•All the gases show physisorption behavior except CO which shows chemisorption behavior.•The DOS shows that (CO, SO, SO2, and H2S) gases improve electronic properties.•The large amount of charge transfer between gases and Au decorated b-Bi makes it good for gas sensing.•The humidity effect results show that Au decorated b-Bi based sensors can work effectively in a humidity environment.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
Gas sensing technology has a broad impact on society, ranging from environmental and industrial safety to healthcare and everyday applications, contributing to a safer, healthier, and more ...sustainable world. We studied pure and Fe-decorated hexagonal boron nitride (h-BN) gas sensor for monitoring of carbon-based gases using density functional theory (DFT). The calculations utilized the Generalized Gradient Approximation with the Perdew-Burke-Ernzerhof (GGA-PBE) exchange-correlation functional. The novelty of our study lies in the investigation of the adsorption of harmful gases such as carbonyl sulfide, carbinol, carbimide, and carbonyl fluoride on both pure and Fe-decorated h-BN. The deviation in structural, electronic, and adsorption properties of h-BN due to Fe decoration has been studied along with the sensing ability to design said material towards carbon monoxide (CO), carbon dioxide (CO
2
), carbonyl sulfide (COS), carbinol, (CH
4
O), carbimide (CH
2
N
2
), and carbonyl fluoride (CF
2
O) gases. Gases such as CO, COS, CH
2
N
2
, and CF
2
O exhibited chemisorption, while CO
2
, and CH
4
O exhibited physisorption behavior. The introduction of Fe altered the semiconductor properties of h-BN and rendered it metallic. Enhanced electronic properties were observed due to a robust hybridization occurring between the d-orbitals of Fe-decorated BN and the gas molecules. The extended recovery periods observed for gases, aside from CO
2
, indicate their adhesive interactions with Fe-decorated h-BN. The reduction in desorption duration as temperature rises allows Fe-decorated h-BN to function as a reversible gas sensor. This research opens up a novel pathway for the synthesis and advancement of cost-effective, environmentally friendly double-atom catalysts with high sensitivity for capturing and detecting molecules such as CO, COS, CH
2
N
2
, CO
2
, CH
4
O, and CF
2
O.
Gas sensing technology has a broad impact on society, ranging from environmental and industrial safety to healthcare and everyday applications, contributing to a safer, healthier, and more sustainable world.
In this work, the hybrid WO
3
/titanium dioxide (TiO
2
) photocatalysts were prepared using hydrothermal method for the degradation of methylene blue dye under visible light irradiation. The scanning ...electron microscope, Fourier transform infrared spectroscopy, ultra violet visible absorption and photoluminescence emission spectroscopy were employed to study the morphology, structure and functional groups, elemental composition and purity, and optical properties. The morphological results showed the rectangular structure of pure WO
3
with size of 36-550 nm, whereas spherical structures were also observed after incorporation of TiO
2
in WO
3
. The monoclinic phase was found with high crystallinity. The composite sample (2% TiO
2
/WO
3
) showed seven times improved photocatalytic activity as compared to pure samples. The improvement may attribute to the increase of the photo-absorption effect by the TiO
2
, the cooperative effect of the WO
3,
optimal band gap and unique morphological structures. Considering our present study as cost-effective method, the as-synthesised photocatalysts can be suitable and give a new perspective for applied use in energy and environmental applications.
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BFBNIB, GIS, IJS, KISLJ, NUK, PNG, UL, UM, UPUK
Summary
Transparent nanoelectrodes based on reduced graphene oxide/tin oxide (RGO/SnO2) composite have been prepared for perovskite solar cells. Graphene oxide (GO) was synthesized by chemical route ...using modified Hummer's method and SnO2 solution by sol‐gel method separately. The five layers of SnO2 and nanocomposite solution of GO/SnO2 have been deposited on ITO substrate at 3000 rpm for 90 seconds. The prepared samples were heated at 500°C under the flow of argon gas for 1 hour. It was found that GO/SnO2 electrodes have transparency more than 84%, minimum resistance R = 3 MΩ, and voltage drops across thin film V = 0.087 mV. In order to characterize the sample, the X‐ray diffraction spectroscopy has been used for the analysis of face structure and symmetry of SnO2, GO, RGO, and GO/SnO2 nanocomposites. Ultraviolet visible (UV‐visible) spectroscopy provided information about transmission, absorbance, and reduction of band gap due to intermixing of graphene/SnO2 nanocomposites. The FTIR characterization provided information about the attachment of SnO2 on graphene sheets. Four‐point probes have been used to analyze the resistance and voltage drop across each sample. Surface analysis of SnO2 and elemental composition has been done by XPS. These results regarded as a new way to analyze the SnO2/graphene‐based electrodes and suggest their applications for various environmental issues and to overcome energy crisis of the world.
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FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
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•Enrich the electronic and magnetic properties of Sb by adsorption of 4d TMs (Ag, Cd) and 5d TMs (Ir, Pt, Au, Hg).•The stability analysis of pristine antimonene.•Single TMs and 2TMs ...adsorbed Sb exhibit metallic and semiconducting features that induced magnetic moments.•The analysis of Charge density difference by using NBO calculation.
For spintronic devices, the adsorption of transition metal (TM) atoms may provide two-dimensional (2D) materials with enhanced electrical and magnetic characteristics. Herein, the stability, electronic, and magnetic properties of 4d (Ag, Cd) and 5d (Ir, Pt, Au, Hg) TM adsorbed mono-layer antimonene (Sb) are investigated thoroughly using first-principles calculations. We find out the stability and suitability of the material by using different parameters like relative formation energy, thermal stability, and phonon dispersion curve. The adsorption energies suggest that the most favorable position of adsorption is the hollow (H) site where the ground state energy is lowest. In the case of Ir, and Au adsorbed Sb, the metallic and magnetic behavior is observed due to the change of spin-up and down. Adsorption of Ag also reveals metallic behavior but there is symmetry in high and low spin and shows non-magnetic results. Interestingly, the spin-polarized semiconducting state appears in Cd, Pt, and Hg adsorbed Sb and shows non-magnetic semiconductor behavior. Our study reveals that the TMs adsorbed Sb can be used in potential applications like spintronics, magnetic storage devices, optoelectronics, and Nanoelectronics applications.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
We investigated the structural, electronic, adsorption, and magnetic properties of 3d transition metals (TMs), including Ti, V, Cr, Mn, Fe, Co, Ni, and Cu, adsorbed on B4C3 using density functional ...theory (DFT). All the 3d-TMs adsorbed on B4C3 showed magnetic behavior except Ni. The density of states (DOS) revealed that Ti, V, Cr, and Co exhibited half-metallicity, whereas the remaining transition metals demonstrated semiconducting behavior. The Hirshfeld charge analysis revealed that the 3d-TMs donated electrons to the atoms of B4C3. Additionally, the NBOs and ELF analysis provided further confirmation of the charge transfer from the 3d-TMs to the host material. The PEDA analysis predicted that the Ni atom tightly adsorbs to the B4C3 surface, demonstrating the most stable system, while the B4C3–Cu system exhibits the least stability. Furthermore, we analyze the magnetic couplings between two TM adsorbates within the system. Specifically, V and Co adsorbed systems demonstrate ferromagnetic (FM), whereas Cr, Mn, and Fe exhibit an antiferromagnetic (AFM) coupling. These findings highlight the potential of these systems for applications in magnetic storage and spintronics.
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•3d-TMs adsorbed B4C3 a potential candidate for spintronics applications.•Ti, V, Cr and Co adsorbed B4C3 showed magnetic half-metallic character.•The stability analysis of studied systems was done by PEDA.•2Cr, 2Mn, 2Fe shows AFM coupling and 2Co, 2V shows FM coupling.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
