Density Of States Plots Research Articles

Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study.

Herein, unique A-D-A configuration-based molecules (NBD1-NBD7) were designed from the reference compound (NBR) by utilizing the end-capped acceptor modification approach. Various electron-withdrawing units -F, -Cl, -CN, -NO2, -CF3, -HSO3, and -COOCH3, were incorporated into terminals of reference compound to designed NBD1-NBD7, respectively. A theoretical investigation employing the density functional theory (DFT) and time-dependent DFT (TD-DFT) was performed at B3LYP/6-311G(d,p) level. To reveal diverse opto-electronic and photovoltaic properties, the frontier molecular orbitals (FMOs), absorption maxima (λ max), density of states (DOS), exciton binding energy (E b), open-circuit voltage (V oc) and transition density matrix (TDM) analyses were executed at the same functional. Moreover, the global reactivity parameters (GRPs) were calculated using the HOMO-LUMO energy gaps from the FMOs. Significant results were obtained for the designed molecules (NBD1-NBD7) as compared to NBR. They showed lesser energy band gaps (2.024-2.157 eV) as compared to the NBR reference (2.147 eV). The tailored molecules also demonstrated bathochromic shifts in the chloroform (671.087-717.164 nm) and gas phases (623.251-653.404 nm) as compared to NBR compound (674.189 and 626.178 nm, respectively). From the photovoltaic perspectives, they showed promising results (2.024-2.157 V). Furthermore, the existence of intramolecular charge transfer (ICT) in the designed compounds was depicted via their DOS and TDM graphical plots. Among all the investigated molecules, NBD4 was disclosed as the excellent candidate for solar cell applications owing to its favorable properties such as the least band gap (2.024 eV), red-shifted λ max in the chloroform (717.164 nm) and gas (653.404 nm) phases as well as the minimal E b (0.126 eV). This is due to the presence of highly electronegative -NO2 unit at the terminal of electron withdrawing acceptor moiety, which leads to increased conjugation and enhanced the intramolecular charge transfer (ICT) rate. The obtained insights suggested that the designed molecules could be considered as promising materials for potential applications in the realm of OSCs.

From wide band gap semiconductor to visible light responsive material: The role of Li in K2PdO2

The study used Density Functional Theory (DFT) first-principles calculations to analyze the impact of lithium insertion on K2PdO2, a wide band gap semiconductor with limited absorption in visible electromagnetic radiation. The results showed that Li insertion is a promising method to enhance the absorption behavior of these materials. Both pristine and doped compounds displayed negative formation energies, confirming their structural and thermodynamic stability. The electronic band structure and Density of States plots indicated the semiconducting nature of all three compounds, with the band gap decreasing from 2.29 eV to 1.69 eV upon doping. The rise in refractive index with increasing Li content indicates an increase in charge, leading to polarization and reduced light velocity. Optical conductivity increased beyond the band gap values, indicating the material’s responsiveness to visible electromagnetic radiation. Moreover, the thermoelectric response makes K2PdO2 as best candidate for different thermoelectric devices.

A new 3D Cd(II) metal organic framework (MOF) as an efficient photocatalyst for nitrofurantoin antibiotic degradation

A new Cd(II)-based MOF with composition [Cd3(bpyp)3(HCOO)4(H2O)2·2NO3−]n (1) (bpyp = 2,5-bis(pyrid-4-yl)pyridine) have been synthesized and characterized by single crystal X-ray diffraction and FTIR spectroscopy. The MOF 1 forms 3D framework comprising elliptical channels of size 5.1×8.8 Å along the c-axis and possess (3,4,5)-connected topology. The MOF have been employed as catalyst for photodegradation of antibiotics such as nitrofurantoin (NFT), nitrofurazone (NFZ) and furazolidone (FZD). Amongst, these antibiotics, the MOF exhibits best photocatalytic degradation of NFT upto to ∼99.66% in 1 h. The photocatalytic efficacy of MOF 1 against antibiotics follows the order NFT > NFZ > FZD. The impact of NFT concentration as well as photocatalyst dosage on catalytic efficacy of 1 have been explored. These experiments suggest that most appropriate reaction conditions for 1 assisted photodecomposition of NFT are 5 mg dose of 1 and 40 ppm starting NFT amount. The reactive oxygen species (ROS) quenching experiments suggest that superoxide (O2·−) is majorly responsible for NFT decomposition. The plausible mechanism employing which the MOF 1 photodegrades NFT has been explained by density of states plot and Hirshfeld surface analysis. Further, LCMS studies have been performed to explore the possible intermediates formed during photodegradation of NFT.

Structural, phonon, optical, electronic, and thermodynamic properties of NpX (X = S, Se, Te) chalcogenides: A DFT study

Binary chalcogenides with small Reststrahlen bands in the far infrared and microwave region make them intriguing for IR sensors and radar communication purposes. In this study, we have theoretically investigated the structural, phonon, electronic, optical, IR optical and thermodynamic properties of NpX, where X = S, Se, and Te chalcogenides. The face-centered cubic structure is relaxed to determine the optimized lattice parameters which increased with an increase in the size of involving chalcogen atom. Band structure reveals their metallic nature. The significant contribution of d and f-states of Np and p-states of chalcogens in band formation is evident from the density of state plots. The detailed analysis of optical parameters including real and imaginary parts of dielectric constant and refractive index, optical conductivity, and optical loss exhibit high absorption in the IR region.

A pressure tunable optical and thermoelectric properties of Rb2CuSbX6 (X = cl, Br, and I) by FPLAPW+lo method

The pressure dependencies of the structural, electrical, elastic, optical, and thermoelectric characteristics of the Halide double perovskites (HDPs) Rb2CuSbX6 (X = Cl, Br, and I) compounds were computed using the FP-LAPW method within the density functional theory framework, under high pressure conditions. HDPs received a lot of attention due to their potential application in optoelectronic and thermoelectric devices. The Perdew-Burke-Ernzerhof (PBEsol-GGA) is used to investigate the structural properties of selected compounds, while the modified Becke-Johnson (mBJ) functional is used to obtain a better agreement between the calculated optoelectronic and electronic properties and experimental observations. The Born criteria and formation energy are explored for the stability of all selected HDPs. The elastic constants of cubic symmetry are investigated to determine the difference between ductile and brittle nature, anisotropy, and bulk modulus. The bandgaps for Rb2CuSbCl6, Rb2CuSbBr6, and Rb2CuSbI6 are 1.08 eV, 0.72 eV, and 0.33 eV, respectively. Decrease band gap with increase in pressure. The density of states plots under zero pressure exhibit a combination of ionic and covalent bonding, whereas an increase in pressure results in a reinforcement of covalent bonding. The absorption spectra are observed in the infrared region. All HDPs were further analyzed with respect to optical absorption, refractive index, and dielectric constants for the energy range 0–10 eV. Additionally, Boltzmann classical theory explains the lower lattice temperature, greater Seebeck coefficient, thermal conductivity, and electrical conductivity of HDPs, making them for thermoelectric applications.

Unveiling the electronic, optical, thermoelectric, and thermodynamic properties of novel SrXCu3Se4 (X = In, Tl) materials: A systematic DFT study

Direct band gaps in semiconductors are extremely valuable for numerous optoelectronic devices, particularly for solar cells. This work investigated the novel quaternary chalcogenide SrXCu3Se4 (X = In, Tl) for its electronic, optical, thermoelectric, and thermodynamic characteristics. The present study made use of state-of-the-art density functional theory. From the electronic band profiles showed that both materials display a direct band gap semiconductor nature, provided more evidence for the reliability of our conclusions on the density of states plot. Additionally, we investigated and provided a thorough study of the significant optical responses in the photon energy range of 0 to 14 eV. We also investigated the thermodynamic properties of these quaternary systems using the quasi-harmonic Debye model. We evaluated and discussed about the most important thermoelectric transport variables for future thermoelectric applications. Finally, we examined the significant thermodynamic parameters that varied in pressure and temperature ranges from 0 to 20 GPa and 0 to 1000 K, respectively.

Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications: Photochemical insights from DFT

Seven benzo[1,2-b:4,5-b′]dithiophene (BDT) based novel donor (D1-D7) molecules with A-π-D-π-A configuration are investigated by DFT and TD-DFT methods and a power conversion efficiency (PCE) of 19.09% is predicted for organic solar cells (OSCs). The fundamental core of these novel compounds is the BDT molecule (R), with other significant acceptors substituted on the outer borders. To study the geometrical, photovoltaic, and optoelectronic properties of the newly designed sensitizers (D1-D7), the CAM-B3LYP/6-31G(d,p) method was employed for computational analysis and comparison with BDT (R) Evaluations were conducted on open circuit voltage (Voc), power conversion efficiency (PCE), fill factor (FF), absorption spectra, the distribution pattern of electron density, charge mobility, electron, and hole reorganizational energy, the density of state (DOS), frontier molecular orbital (FMO), and transition density matrices (TDM)of the investigated compounds. In comparison to the reference compound (R), D2, D3, and D4 have better optical and chemical characteristics. The DOS plots and the FMOs analysis showed that the addition of acceptor groups finely improved the charge distribution in the molecules under study. The optoelectronic characteristics of the proposed structure D2 in chloroform solvent were the most improved, with a lower band gap (3.87 eV), higher maximum absorbance (533 nm), and lower binding energy (1.55 eV) than others investigated. The TDM graphs revealed the reliability of the charge transfer capability. In several molecules, the mobilities of charge transfer in designed compounds were equivalent to the reference R while the D2 was the lowest among all implying that the charge carriers would be more maneuverable. For all donors, the Voc was calculated with PC71BM. Voc is high for D2, D3, and D4, compared to R. All investigated compounds were predicted to have remarkable PCEs with high FF values. Especially, D2 has the higher Voc (2.422 V) and FF (94.12), which leads to the highest PCE of 19.09%. Hence, all calculated characteristics are very favorable to the potential of our designed molecules in photovoltaic applications.

Ab-initio evaluation of Mn doped Cs2GeCl/Br6 halides for spintronics and energy harvesting applications

We utilized Ab-initio calculations to study electronic, structural, magnetic, and thermoelectric characteristics for Cs2GeCl/Br6 halides that were either undoped or doped with Manganese (Mn). We evaluated the total energy variation among ferromagnetic (FM) and antiferromagnetic (AFM) phases to determine the ferromagnetic structural stability of Mn-doped Cs2GeCl/Br6 halides. In addition, structural stability also justified through the calculations of elastic properties. To make precise predictions about the electronic properties of both undoped and Mn-doped Cs2GeCl/Br6 halides, we used modified Becke-Johnson local density approximation functional. Mn-doped Cs2GeCl/Br6 halides demonstrated FM semiconducting behavior, as indicated by their band structures and density of states plots, which are reported by magnetic moments and crystal field splitting energies. We systematically explored the thermoelectric characteristics by calculating parameters such as electrical and thermal conductivities, Seebeck coefficient, and Figure of merits. The Mn-doped Cs2GeCl/Br6 halides demonstrated a large value for Figure of merit and inconsequential lattice thermal conductivity, making them particularly suitable for thermoelectric applications.

Theoretical insight of hydrochlorothiazide and aspirin adsorption on potassium and phosphorus doped carbon nanostructure as polypill prototype

Simultaneous adsorption of drugs on a novel carrier is a challenge for cardiovascular polypill design. The Density Functional Theory (DFT) calculations have been carried out to provide a possible mechanism associated with hydrochlorothiazide and aspirin adsorption on potassium- and phosphor- doped eighteen carbon nanostructure. The energetically most stable geometries are determined. The electronic structure of both molecules, as well as the doping nanostructure, before and after adsorption of the drugs, is studied. The molecular electrostatic potential analysis is presented and the orbital hybridizing is searched by the density of states plots. The results provide a direction for the further experiments in terms of through the recognition of binding trends and how the binding interaction change by modifying the surface.

Effect of electronic alteration on hydrogen storage and optical response in NaMgF3 using DFT approach

Due to the depletion of non-renewable fossil fuels, energy production and storage is a matter of concern for scientific community. Hydrogen being environmental friendly was presented by the scientists a fruitful replacement of fossil fuel, but the storage of hydrogen is still a matter of concern. Safety concerns are associated with hydrogen as an alternative fuel because it is difficult to store and transport. Perovskite materials have attracted researchers as new materials for solid hydrogen storage. In this present work, Density Functional Theory (DFT) calculations have been performed for perovskite NaMg F3−xHx with the GGA-PBE formalism as implemented in the CASTEP code. The aim of the work is to investigate the structural, electronic and optical properties of NaMg F3−xHx perovskite hydride material for hydrogen storage applications with varying substituent concentrations (x = 0, 0.3, 0.6, 0.9, 1.2). The formation enthalpy of the studied material for each concentration reveals that these compounds are stable and synthesizable experimentally. The hydrogen inclusion in pristine material affects the electronic states significantly which is elaborated using band structure and density of states plots. After Hydrogen inclusion, change in density of states has been observed and the band gap is decreased from 5.74eV to 3.311eV. The alteration of electronic band gap directly influences the optical behavior of the material, thus optical response such as dielectric function, absorption and refractive index was also calculated. For hydrogen storage application, gravimetric storage capacity (Cwt%) was calculated for all concentrations of hydrogen inclusion. The value varied from 0.30% to 1.87%, indicating that the presented material is an efficient material not only for opto-electronic applications but also for the hydrogen storage applications.

Theoretical investigations of optoelectronic and transport properties of halide based K2YAuX6 (X = Cl, Br) double perovskites

Intriguing optoelectronic and transport properties with huge compositional range and structural stability make double perovskites interesting for energy harvesting technologies. Here we theoretically investigate the structural, optical, mechanical, and transport properties of K2YAuX6 (X = Cl, Br) double perovskites using the WIEN2K code. Based on the calculated values of the tolerance factor and enthalpy of production, the thermodynamic and structural stability is affirmed. The ductile nature of these compositions is revealed in the computation of Poisson’s ratio (>0.26) and Pugh’s (1.75) ratio. The involvement of s-states of K, p-states of Cl/Br, and d-states of Y and Au in the formation of valence and conduction band edges is exhibited from the density of state plots. Using the Tran-Blaha mBJ potential and spin-orbital coupling, the energy bandgap value for K2YAuCl6 and K2YAuBr6 is reported as 3.20, and 2.70 eV, respectively, which is suitable for the fabrication of light-emitting diodes. Optical behavior is further explored regarding complex dielectric constant, refractive index, optical conductivity, optical loss, and absorption factor. The small value of thermal conductivity with large value of electrical conductivity, Seebeck coefficient, power factor, and figure of merit revealed the potential of these materials for the fabrication of light-emitting diodes and thermoelectric generators.

Insights on the enhanced hydrogen sulfide adsorption on X (X = Cr, Ni, Al, C, Si, O, S) doped boron nitride nanotubes

This study investigates the enhanced hydrogen sulfide (H2S) gas adsorption on X (X = Cr, Ni, Al, C, Si, O, and S) doped boron nitride nanotubes (BNNT) through first-principle density functional theory calculations. The study also examined the electrostatic potential maps, HOMO-LUMO distributions, density of states plots, atomic charges, and reactivity descriptors of doped BNNT clusters before and after adsorption. The H2S orientation was different for each optimized doped BNNT-H2S cluster. The theoretical infrared spectra indicated a red shift in the SH symmetric stretching frequency of H2S gas molecule upon adsorption on pristine and doped BNNT. The examination of the atomic charges showed that during the interaction, the charge was transferred from the doped BNNT to the H2S gas molecule. The analysis revealed that Al/BNNT and S/BNNT exhibited better interactions and, therefore, better adsorption ability towards H2S gas than pristine and other doped BNNT. However, considering the recovery time aspect, C/BNNT, O/BNNT, and Si/BNNT were better adsorbent for H2S.

Adsorption behaviour of graphene, boron nitride and boron carbon nitride nanosheets towards pharmaceutical and personal care products

Due to their toxic effects and the occurrence of triclosan and triclocarban (pharmaceutical and personal care products) in the water sources, there is an unmet need to remove them through a suitable method. In this study, the first principle density functional theory calculations were used to study and compare the adsorptive removal of triclosan and triclocarban using graphene, boron nitride, and boron carbon nitride nanosheets. The electrostatic potential maps, electron density distributions, density of states plots and molecular orbital distributions were obtained from the optimized structures. The electrostatic potential maps revealed that charge accretion takes place during the adsorption. The Van der Waals surfaces revealed that the graphene, boron nitride, and boron carbon nitride nanosheets exhibited several sites through which they can interact with triclosan and triclocarban. The thermodynamic feasibility of the process was evaluated by calculating the adsorption energy and the recovery time. The adsorption of triclosan and triclocarban molecules on the graphene nanosheet was exothermic, with an energy value of −28.5 kJ/mol and −18.9 kJ/mol, respectively. The non-covalent interaction isosurfaces and reduced density scatter plots were obtained to examine the weak interactions. The feasibility of adsorption followed the order graphene > boron carbon nitride > boron nitride.

Electronic structure, magnetic and thermodynamic properties of yttrium based half Heusler alloys YXZ (X = Fe, Co, Cr; Z = As, Sb): A first principles study

The structural properties are explored with three different atomic configurations named as α, β and γ phases in AlLiSi type structure and it is found that α phase is the most stable phase for yttrium based half Heusler alloys YXZ (X = Fe, Co, Cr; Z = As, Sb). The total energy values show that these materials are ferromagnetic. From the density of states plot, the energy gap values in the majority spin state for YFeAs, YFeSb, YCoAs, YCoSb, YCrAs and YCrSb are found to be 1.058 eV, 0.875 eV, 1.231 eV, 1.221 eV, 0.520 eV and 0.865 eV and there is no gap in the minority spin state. All these materials are found to exhibit half-metallic characteristics with 100% spin polarization which make them potential candidates for spintronic applications. The phonon calculations indicate that YFeSb and YCoSb are dynamically stable.

On the Electronic Structure of 2H-MoS2: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM.

We present a systematic density functional theory study to determine the electronic structure of bending 2H-MoS2 layers up to 75° using information from in-situ nanoindentation TEM observations. The results from HOMO/LUMO and density of states plots indicate a metallic transition from the typical semiconducting phase, near Fermi energy level (EF) as a function of bending, which can mainly occur due to bending curvatures inducing a stretching and contracting of sulfur-sulfur chemical bonds located mostly over basal (001)-plane; furthermore, molybdenum ions play a major role in such transitions due to reallocation of their metallic d-character orbitals and the creation of “free electrons”, possibly having an overlap between Mo-dx2-y2 and Modz2 orbitals. This research on the metallic transition of 2H-MoS2 allows us to understand the high catalytic activity for MoS2 nanostructures as extensively reported in the literature.

First-principles calculations to investigate the structural, electronic, optical anisotropy, and bonding properties of a newly synthesized ThRhGe equiatomic ternary intermetallic superconductor

Orthorhombic ThRhGe is a newly synthesized TiNiSi-type ternary intermetallic compound that exhibits weak-coupling type-II superconductivity. The optical anisotropy and bonding properties of ThRhGe have not been well investigated, except for some physical, electronic, and superconductivity-related phenomena. These previously unknown characteristics of ThRhGe have been described in this research using first-principles calculations based on density functional theory (DFT). Its superconducting property is revealed by the band structure and density of states plots. Mulliken bond population analysis offers information on the nature of both ionic and covalent bonds, which are also found in the charge density analysis. Six bands of the Fermi surface are also depicted. The anisotropic behavior of ThRhGe can be determined using optical measurements in both visible and high-energy regions. The majority of the findings in this study are novel and should be useful as a reference for future research.

Unravelling the interaction between boron nitride nanosheets and organic pesticides through density functional theory studies

In recent years, the concerns over the contamination of water resources due to pesticides and their residues have risen. To address this issue, the present study investigates the adsorption of some commonly used pesticides (acetamiprid, clothianidin, imidacloprid, thiacloprid and tri-allate) on monolayer boron nitride nanosheets (BNNs) from wastewater based on the first-principle density functional theory. A standard B3LYP model and 6-311G basis set were used to obtain the electrostatic potential maps, the density of states plot and HOMO-LUMO energy distributions. The feasibility of adsorption was confirmed from the adsorption energy calculations. The recovery time values were evaluated to examine the recovery of BNNs sheets after the adsorption. The electrostatic potential maps examined the local electron density distribution over the pesticides before and after adsorption. Quantum mechanical descriptors were evaluated to understand the chemical activity of the species involved in the process. The HOMO-LUMO distribution and DOS plots indicated that HOMOs of pesticides play an important role in the interactions. The quantum descriptors indicated weak interactions between pesticides and BNNs. The RDG and NCI plots confirmed the dominance of Van der Waals forces during adsorption interactions and showed that the forces operate to a greater extent during adsorption of imidacloprid.

Quantum chemical study of the defect laden monolayer boron nitride nanosheets for adsorption of pesticides from wastewater

The accumulation of hazardous pesticides and their residues in –water sources has raised serious concerns to find a suitable way to eliminate them. In this study, the adsorption behavior of monolayer boron nitride (BN) nanosheet with B, N and B+N vacancies towards the cadusafos, chlorantraniliprole, fluazolate and lufenuron pesticides is investigated using the first principle density functional theory. The molecular electrostatic potential maps, the density of states plots and the HOMO-LUMO energy distributions based on optimized geometries were obtained. The theoretical infrared spectra confirmed the post-adsorption structural changes in defect-laden BN nanosheets. The pesticides formed a stable complex with defect laden BN nanosheets in aqueous media with the release of energy in the range of 40–130 kJ mol-1. The molecular electrostatic potential provided evidence for the appearance of the electronegative regions in the pesticides post adsorption. The most profound effect of electronegative regions was in the case of the BN/B+N nanosheet. The bandgap values of the nanosheets decreased after the interaction with pesticides. The HOMO-LUMO analysis showed that the molecular orbitals resided near the vacancy sites and thus played an important role in determining the adsorption interaction. The adsorption interactions were physical in nature, dominated by weak Van der Waals forces. The adsorption behavior of the BN/N nanosheet was best among the studied adsorbates towards pesticides. These findings give an account of how the defects in monolayered BN nanosheets can enhance the adsorption of organic (pesticide) molecules and develop viable adsorbents for wastewater treatment.

Comparative study on adsorption behaviour of the monolayer graphene, boron nitride and silicon carbide hetero-sheets towards carbon monoxide: Insights from first-principle studies

A comprehensive study on the sensitivity of graphene, boron nitride, silicon carbide and their in-plane hetero-sheets towards carbon monoxide (CO) was performed using first-principle density functional theory calculations. To rationalize the CO adsorption on pristine and hetero-sheets, molecular electrostatic potential contours, HOMO-LUMO distributions, the density of states plots, atomic charge distributions and quantum chemical descriptors were calculated. The optimized geometries showed that the CO molecule oriented itself at different angles with respect to sheets. A shift in the characteristic vibrational frequency of CO was observed through theoretically computed infra-red spectra. The maximum shift was observed for the GRA/SiC hetero-sheet. Charge analysis showed the partial charge transfer from the CO molecule to the adsorbent sheets. This was further confirmed by the HOMO-LUMO distributions of the interacting species. The reactivity descriptors calculated based on the HOMO-LUMO energies, molecular electrostatic potential contours and DOS plots showed that GRA/SiC hetero-structure exhibited better sensitivity towards CO than other sheets. The calculated adsorption energies, corrected for basis set superposition error, ranged from −3 to −10 kJ mol−1, confirming the physical nature of adsorption.

Adsorption behaviour of hexagonal boron nitride nanosheets towards cationic, anionic and neutral dyes: Insights from first principle studies

In this study, adsorption of methylene blue (MB, cationic), methyl orange (MO, anionic) and neutral red (NR, neutral) dyes on hexagonal boron nitride nanosheets (hBNNs) were investigated using the first principle density functional theory calculations. The electrostatic potential maps were used to inspect the charge accumulation, which revealed an increase in the charge accumulation after the adsorption. The charge accumulation was maximum in the case of the MO-hBNNs complex. The electronic properties of the dye molecules and the dye-hBNNs complexes were investigated using the density of states plots. The HOMO-LUMO energy of the complexes was also obtained to study the electronic properties of the dyes before and after the adsorption on the hBNNs. The adsorption energies were calculated to test the feasibility of the adsorption of the dyes on the hBNNs. The adsorption energies for MB and NR dye molecules adsorbed on hBNNs were comparable: −117 kJ mol− 1 and −153 kJ mol− 1, respectively. The adsorption energy for MO was twice that of the other two dyes (−296 kJ mol−1). The plausible mechanism of the adsorbent-dye interactions was investigated based on which the physical nature of the interaction was confirmed. The study showed that hBNNs adsorbed the MO dye (anionic) most effectively among the three model dyes.