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In the present work, we deployed a novel orthorhombic germanane nanosheet (ortho-GeNS) as a sensing material to detect camphene and eucalyptol molecules, the indoor air pollutants in the ambient environment. In the beginning, the structural and dynamical permanency of ortho-GeNS is confirmed with cohesive energy (-4.164eV/atom) and phonon-band maps. Successively, the electronic features of ortho-GeNS are conferred using band structure along with the projected density of states maps. The energy gap of ortho-GeNS at the hybrid GGA/B3LYP level of theory is computed to be 3.948 eV. Mainly, the adsorption properties of terpinene molecules, namely camphene and eucalyptol on ortho-GeNS are investigated via ascertaining adsorption energy, Mulliken population analysis, and relative band gap variations. Besides, the scope of adsorption energy values (-0.405eVto-0.669eV) exemplifies that the target molecules are physisorbed on ortho-GeNS. Overall results suggested that the ortho-GeNS can be deployed as a worthy chemiresistive sensor to sense indoor air pollutants for monitoring indoor air quality.

In this proposed work, we examined the interaction properties of alcohol viz. methanol and ethanol molecules on stair phosphorene nanosheet (stair-PNS) based on the first-principles study. Moreover, the adsorption property of chief molecules on the stair-PNS base substrate is explored based on the binding energy, average energy gap variation, and Bader charge transfer. The methanol and ethanol molecules are physisorbed on stair-PNS, which is validated with regard to the lower scale of binding energy. Besides, the band gap of stair-PNS gets changed upon the adsorption of alcohol vapors. Thus, we suggest from the results that stair-PNS can be facilitated as the chemi-resistive sensor to probe alcohol vapors.

The volatile organic compound, nitrobenzene (NB) is made to interact with the primary material, Red-Tricycle-Arsenene (red-T-As) nanoring at four global minima sites (bridge, hollow, valley and ring-sites) by employing density functional theory method. The structural sturdiness of the primary material is evidenced with the cohesive conformation energy of – 3.462 eV/atom. Furthermore, the electronic fingerprints of the pristine and NB surface-assimilated red-T-As nanoring like the energy-gap based Band-Structure and Projected Density of States (PDOS) spectrum along with electron difference density are reckoned. In addition, the adsorption features of NB on red-T-As nanoring, namely, the Bader charge transfer, binding energy, and average energy gap variation are determined. The ciphered attributes articulate the utility of red-tricycle-arsenene nanoring as an efficient chemi-resistor to detect nitrobenzene.

The present report brings out the interaction between the black phospherene nanosheet and volatile organic compounds (VOCs) originating from jackfruit using the first-principles calculation. Using the cohesive formation energy, the stable nature of the phospherene nanosheet is confirmed. The energy band structure provides the insights on the electronic properties of phospherene nanosheet and the energy gap is detected to be 0.59 eV, showing semiconductor nature. Besides, present results reveal the interaction of VOC compounds emitted from jackfruit (during various ripening stages). The adsorption of VOCs on phospherene nanosheet is in the following order isopentyl isovalerate > butyl isovalerate > isopentyl acetate > butyl acetate. The adsorption energy including energy gap, Bader charge transfer, and average energy gap variation clearly signifies the adsorption property of VOC compounds from jackfruit on phospherene nanosheet, which serves as the fingerprint to estimate the jackfruit freshness. Also, by using energy band structure, electron density, and density of states (DOS) maps, the adsorption property of VOC compounds have been explored. The result suggests that phospherene sheets can be used as a sensing material to estimate the quality of jackfruit.

Silicane nanosheet (SiNS-hydrogenated version of silicene nanosheet) is employed as a base component in the current study to determine the presence of the halomethanes like fluoromethane, chloromethane, bromomethane, and iodomethane in the environment. The feasibility of the base component to sustain the physical modifications (upon the adsorption of the target vapors) is examined with the help of formation energy. In order to validate our suggestion of utilizing SiNS as a base component to detect halomethanes, electronic characteristics namely the band structure, electron density and projected density of states spectrum and surface assimilating features like the average energy gap variation, surface assimilation energy and Bader charge transfer are computed for pristine and halomethane adsorbed SiNS. The indispensable parameters estimated are compared, and the validity of our suggestion is confirmed in the current report.

The monitoring of toxic vapours such as M-cymene and m-xylene from industries is a significant task using a solid-state chemical sensor. We report the structurally stable hex-star arsenene sheets (hex-star AsNS) as a base material to perceive the presence of M-cymene and m-xylene molecules. Initially, we examined the formation energy of hex-star AsNS and ensured the geometric stability. Besides, hex-star AsNS possesses an energy band gap of 1.033 eV indicating the semiconductor state. We explored the changes in the band structure and PDOS (projected density of states) spectrum of hex-star AsNS upon adsorption of M-cymene and m-xylene molecules. Also, concerning charge transfer and electron density difference studies, the electronic properties of hex-star AsNS are reconnoitered. The adsorption energy upon M-cymene and m-xylene adsorption show the physisorption of target molecules on hex-star AsNS. The outcome reveals the hex-star AsNS as an emerging material for the detection of M-cymene and m-xylene molecules.

We investigated the capability of graphdiyne nanoribbon (GdNR) to detect the existence of explosive vapors like hexogen or cyclonite, hexamethylene triperoxide diamine (HMTD), and 2,4,6-trinitrotoluene (TNT) using ATK-VNL package. In order to determine the sensing response of GdNR towards these explosive vapors, the geometric firmness of the material is first verified with the assistance of cohesive energy. Then, electronic characteristics like the projected density of states (PDOS) spectrum, band structure, and electron density are examined for both isolated and explosive vapor adsorbed GdNR. Further, adsorption attributes like average energy gap variation, enthalpy adsorption, adsorption energy, and Bader charge transfer are explored for explosive vapor adsorbed GdNR. Moreover, there is a need for rapid detection of explosive vapors using solid-state chemical sensors. The scrutinization of these attributes affirms the employment of GdNR as a chief material in a chemical nanosensor to perceive the availability of the mentioned explosive vapors.

Using density functional theory (DFT) technique, we explored the interaction behaviour of target chloroform (CHCl3) molecules on armchair blue phosphorene nanoribbon (ABPNR). Besides, van-der-Waals...

Bis(2-chloroethyl)ethylamine (HN-1) and Bis(2-chloroethyl)methylamine (HN-2) are two classifications under the blistering agents, which are taken as target nitrogen mustard gas in the current research. α-arsenene nanosheets in its puckered configuration, are employed as a prime material to detect the above mentioned gas molecules. The chemo-sensing nature of the base material towards the target gas is ascertained with the assistance of electronic and surface assimilating attributes with the help of density functional theory technique. Initially, the geometric firmness of the base material is ensured with formation energy, which was computed to be −4.262 eV/atom, and we studied the electronic properties like the density of states spectrum, band structure, and electron density. Furthermore, surface assimilating attributes like Bader charge transfer, adsorption energy, average energy gap variation are estimated at atomistic levels using ATK-VNL package. The adsorption of nitrogen mustard gas molecules on α-arsenene nanosheets shows physisorption type of binding. The average energy gap variation of α-arsenene nanosheets upon adsorption of nitrogen mustard gas molecules ranges from 1.33 to 4.1%. Hence, the results suggest that α-arsenene nanosheets can be used as a chemical nanosensor for nitrogen mustard gas.

The physisorption property of toxic acrylonitrile (AN) molecule on armchair arsenene nanoribbon (Arm-AsNR) was explored with density functional theory (DFT) method. The structural solidity of pristine Arm-AsNR is confirmed in terms of formation energy, and dynamic stability is authenticated based on phonon-bands. The main focus of this research study is to investigate AN using Arm-AsNR. The physisorption of various preferential adsorption sites (V, T, R, B, and parallel sites) of AN molecules are studied in connection with the Bader charge transfer, energy gap, and adsorption energy. Favorably, the negative value of adsorption energy is noticed upon the physisorption of AN on Arm-AsNR, and it is in the range of −0.583 to −1.009 eV. The novel outcomes of the proposed research work recommend that the Arm-AsNR can be efficiently used as a base substrate to detect the presence of AN molecules.

Currently, the elemental monolayer materials attracted great interest among the research communities due to their stability, selectivity, and sensitivity towards hazardous vapour or gas molecules. In this research work, we deployed an orthorhombic silicane nanosheet (Ortho-SiNS) as a sensing element to detect acrolein and propanol at ambient conditions. Initially, the structural firmness of Ortho-SiNS is verified with the support of formation energy. Subsequently, the electronic features of the base substrate are discussed using band structure along with projected density of states maps. The estimated energy gap of Ortho-SiNS is found to be 4.179 eV. The interaction behaviour of target air pollutants on Ortho-SiNS is investigated by ascertaining Bader charge transfer, relative band gap changes, and adsorption energy. In the present work, the adsorption energy is calculated in the scope of −0.305 eV to −1.039 eV, which validates the physisorption of acrolein and propanol on Ortho-SiNS. The outcomes recommended that the Ortho-SiNS can be employed as a promising chemical sensor to sense acrolein and propanol molecules from cigarette smoke.

Phosphorene, the phosphorus analogue of graphene exhibits various allotropes. One of the next-generation semiconductors is ϕ-phosphorene sheets (ϕ-PNS) with an energy band gap of 1.128 eV. We used ...

The structural stability of novel ζ-arsenene nanotubes (ζ-AsNT) is studied based on the density functional theory framework and is used as a base material for the detection of trichloroethylene and tetrachloroethylene vapours. The formation energy of ζ-AsNT is found to be -4.321 eV/atom and the energy band gap is 0.304 eV. Besides, the changes in the electronic properties of ζ-AsNT are explored with regard to the projected density of states, charge transfer, and electron density difference. The bandgap energy decreases for hollow site orientation to 0.205 and 0.204 eV for trichloroethylene and tetrachloroethylene vapours and increases for the valley and top site orientations. The adsorption energies were maximum for the valley site orientation of target molecules onto ζ-AsNT (01.165 and -1.513 eV for trichloroethylene and tetrachloroethylene, respectively). Moreover, the target vapours trichloroethylene and tetrachloroethylene are physisorbed on ζ-AsNT enabling the recycling of base substrate for continuous operation. The average energy gap changes vary from 18 to 32.9% depending on adsorption sites. The variation in the average energy gap owing to adsorption of trichloroethylene and tetrachloroethylene indicates the chemo-sensing nature of ζ-AsNT. The current report lays the inroads in the development of a new sensing element for the detection of chloroethylene molecules.

We studied the sequencing of nucleobases upon passage through the silicene nanopores using non-equilibrium Green’s function formalism along with density functional theory. The silicene nanosheet is segmented into three regions, where the nanopore is created, and the edges of nanopore are functionalized with hydrogen. The density of states, transmission spectrum, and current-voltage characteristics are studied, and the variation in the magnitude of current leads to identify the type of nucleobase. The results of the proposed study clearly indicate silicene sheets with nanopore can be used to sequence the DNA or RNA passing through it.

In the current work, we employ pristine antimonene nanosheet (SbNS), Sn and Te substituted SbNS as a base substrate for the adsorption of diethanolamine (DEA) and quaternium-15 (Q15) based on density functional theory (DFT) analysis. We used SbNS as a base material for adsorption of the toxic vapors DEA and Q15. We initially assured the stable SbNS structure using formation energy. Moreover, the other important attributes for the adsorption studies such as band structure, energy of adsorption, Bader charge transfer, density of states variability along with electron density variation have been scrutinized upon adsorption of DEA and Q15 molecules on SbNS. The outcome of this research provides evidence for the possible detection of DEA and Q15, which is a major constituent of soaps, detergents, and lubricants. The results of this report suggest that antimonene nanosheet can be used to detect the presence of DEA and Q15 molecules.

The longevity and the potential of Na-ion batteries lead to the alternative for Li-ion batteries for the power source. The motivation behind the current work is to find a desirable anode principal component for Na-ion accumulator/batteries. The favorable electronic properties of the pristine and hydrogen passivated Sb-nanosheet enable them to be employed as a desirable electrode for Na-ion accumulators. A thorough exploration on the energetics of the pristine and hydrogenated Sb-nanosheet upon interaction of Na/Na+ is performed. The density functional theory (DFT) is employed in order to scrutinize the band gap energy, transfer of charge, adsorption energy and density of states (DOS) spectrum of pristine and hydrogenated Sb-nanosheets. The liability of Na-ions to get potently influenced on the bare and hydrogen passivated Sb-nanosheets indicate the suitability of the material to be utilized as a negative electrode component for Na ion accumulators.

First-principles calculations for CdSe and CdTe nanostructures were carried out to study their mechanical properties and band structure under the uniaxial pressure range of 0 to 50GPa. It was presumed that the CdSe and CdTe nanostructures exist in the zinc-blende phase under high pressure. The mechanical properties, such as elastic constants, bulk modulus, shear modulus and Young?s modulus, were explored. Furthermore, Cauchy pressure, Poisson?s ratio and Pugh?s criterion were studied under high pressure for both CdSe and CdTe nanostructures, and the results show that they exhibit ductile property. The band structure studies of CdSe and CdTe were also investigated. The findings show that the mechanical properties and the band structures of CdSe and CdTe can be tailored with high pressure.

The nonequilibrium Green’s function and density functional theory methods are employed to investigate the electronic and adsorption properties of diethylamine (DEA), monoethylamine (MEA), and trimethylamine (TMA) organic molecules on an antimonene nanosheet (SbNS). The electron transitions between the organic molecules and the SbNS base material are examined based on the projected density-of-states spectrum and energy band structure. Furthermore, the electron transfer when the organic molecules are adsorbed onto the surface of SbNS is studied based on the bandgap energy, average energy gap variation, Bader charge transfer, and adsorption energy. The mixed physisorption–chemisorption of the organic molecules DEA, MEA, and TMA onto SbNS are explored based on the mentioned attributes. Moreover, the current–voltage (I–V) characteristics and the plot of the electron transitions confirm the utility of the SbNS base material to form a chemiresistive sensor for detecting reducing compounds such as DEA, MEA, and TMA in vapor form.

We investigated the electronic properties of bismuthene nanotube (Bi-NT) with chirality of (7, 0) and employed it as a chief component for detection of V-series vapors. The ill-effects caused by the toxic V-series nerve agents are intolerable, so there is a demand to develop a potential sensor to detect the presence of the poisonous V-series nerve agents namely VG, VE, VM, and VX. The structural and the electronic features of the Bi-NT are assessed in order to determine the plausible utilization of the same as a chemo-sensor towards the V-series nerve agents. Moreover, the V-series nerve agents are permitted to interact with the Bi-NT to investigate the alteration happening in the electronic features of the chief component with the help of density of states spectrum and band structure. Further, the surface assimilating parameters are computed for the V-series nerve agents adsorbed Bi-NT in order to further enunciate the credible employment of the Bi-NT as a powerful V-series nerve agent sensor.

The present report investigates the geometric stability and electronic properties of germanane nanosheet, which shows a semiconductor nature. The germanane nanosheet is used as the base material for adsorption of liver cirrhosis biomarker namely methanol, 2-pentanone and limonene. The structural configuration, binding sites, charge transfer, variation in the energy gap along with adsorption energy are systematically explored. In addition, we investigated the energy band structure and density of states spectrum upon adsorption of liver cirrhosis biomarkers on germanane nanosheet. The present report lays the road for the possible application of monolayer material, namely germanane sheet, which shows excellent response towards liver cirrhosis biomarker volatiles. We suggest that the next generation nanosensors for detection of liver cirrhosis biomarker with high sensitivity material like germanane nanosheet.

Using first-principles calculations, electronic characteristics and geometrical stability of pure and Sn substituted armchair β – antimonene nanotube (SbNT) is explored. The adsorption behavior of phosgene (COCl2) on SbNT is studied using ab initio method. Also, the effect of base material sensitivity with the influence of substitution of Sn dopant is studied. The SbNT energy band structure gets altered upon exposure to the COCl2 gas molecules. The density-of-states (DOS) spectrum gives the precision on the transfer of charge during the interaction of COCl2 gas on SbNT material. Moreover, the phosgene molecules interaction on SbNT results in the variation of adsorption energy around −0.578 to −1.364 eV. Further, the average band gap changes are detected in the range of 1.75–19.3% for pristine SbNT, and 192.31–369.23% for Sn substituted SbNT material. The findings suggest that the physisorption of phosgene gas on Sn substituted SbNT is found to be more significant when compared to pristine SbNT. The current work shows that Sn substituted SbNT as a good base material to probe phosgene gas molecules.

The physisorption properties of two chemical warfare agents (CWA) namely nitrogen mustard (NM) and sulfur mustard (SM) gas molecules on germanane nanosheet (GeNS) were studied by means of the ab initio method. The structural and dynamic stability of pristine GeNS was confirmed using formation energy and phonon band-structure, respectively. The main incitement of the proposed research study is to detect the CWA molecules using GeNS rapidly. The interaction of preferential orientation sites of NM and SM on GeNS is explored in connection with the Bader charge transfer, change in the average band gap, energy gap, and adsorption energy. In addition, the negative magnitude of the interaction energy is observed upon the physisorption of NM and SM molecules on GeNS, and its corresponding values are observed to be − 0.935 and − 1.648 eV. The findings of the projected research study suggest that the GeNS can be used for detection of NM and SM molecules.

Using first-principles calculation, the electronic and adsorption characteristics of ammonia (NH3) and phosphine (PH3) gas molecules on hydrogenated armchair arsenene (arm-HAs) and hydrogenated zigzag arsenene nanoribbon (zig-HAs) are studied. Initially, the stability of HAs nanoribbons are examined with formation energy. The band gap of armchair HAs is calculated to be 1.39 eV and for zigzag HAs it is noticed to be 1.03 eV. It is found in the present framework that the arm and zig-HAs nanoribbons can be employed for recognizing toxic gas molecules like NH3 and PH3. The density of states (DOS) spectrum and energy band structure ascertains the transfer of electrons between the toxic gas molecules and arm/zig-HAs nanoribbon. In addition, the adsorption behavior is substantiated from the energy band gap, electron density, adsorption energy and Bader charge transfer of the solitary and toxic gas molecules adsorbed arm/zig-HAs nanoribbon. Hence, the report reveals that both arm and zig-HAs nanoribbons can be utilized for detecting the poisonous gas molecules NH3 and PH3, which shows the variation in the resistance upon adsorption.

We investigated the electronic characteristics of graphdiyne nanosheet (Gdn-NS) using first-principles calculation. The Gdn-NS possesses the energy gap value of 0.52 eV. Also, the binding of sorafenib and regorafenib drugs have been studied by adsorption energy, charge transfer including energy gap variation. Also, the quantum molecular descriptor (QMD) such as chemical hardness, electrophilicity, and electronic chemical potential of sorafenib and regorafenib drugs on graphdiyne complex are explored. The density of states (DOS) spectrum shows the deviation in the spectrum peaks upon binding of the drug on graphdiyne sheet. The magnitude of solvation energy is moderate and reveals the solubility of the proposed drugs in the water medium. The sorafenib and regorafenib drug release to the expected target cell is studied based on protonation. Upon protonation of sorafenib and regorafenib drugs, the bond became a weak hydrogen type bond between graphdiyne sheet and drugs and released to the target cell. The findings of the proposed research reveal that the Gdn-NS can be used as a drug carrier vehicle to administer the drug to cancer affected cells.

The interaction behavior and sensing ability of cyanogen chloride (CNCl) molecules on blue phosphorene nanosheet (βP-NS) were explored using first-principles calculation. The geometric stability of both pristine and Al incorporated βP-NS are established by the formation energy. The core stimulus of the current research is to probe hazardous CNCl gas molecules using βP-nanostructures rapidly. The interaction of various orientation sites of CNCl on βP-base material is investigated in association with the adsorption energy, average band gap changes, band gap, and Bader charge transfer. Furthermore, the exothermicity of adsorption energy is perceived upon the interaction of CNCl gas on βP-material, which varies from −0.151 to −0.653 eV. The findings of the proposed research recommend that the βP-NS can be employed for fast probing of CNCl toxic gas molecules and the sensing ability of CNCl improves with the substitution of Al in βP-nanosheets.

Non-Equilibrium Green’s function (NEGF) and density functional theory (DFT) method is employed in exploring the geometric, electronic and adsorption aspects of phosgene (COCl2) on phosphorene nanosheet based molecular device. Further, the attributes such as Bader charge transfer, energy band gap, and average energy gap variation assists in scrutinizing the surface assimilating properties of COCl2 gas on phosphorene nanosheet. Besides, the detection properties of COCl2 gas molecules using the phosphorene nanosheet device are evidenced by the transmission spectrum and V-I characteristics. Thus, the current work establishes the foundation for employing phosphorene nanosheet based molecular device in sensing COCl2 gas molecules.