scholarly journals Back-Gate GaN Nanowire-Based FET Device for Enhancing Gas Selectivity at Room Temperature

Sensors ◽  
2021 ◽  
Vol 21 (2) ◽  
pp. 624
Author(s):  
Md Ashfaque Hossain Khan ◽  
Ratan Debnath ◽  
Abhishek Motayed ◽  
Mulpuri V. Rao
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Gate Dielectric ◽  
Molecular Models ◽  
Functional Theory ◽  
Back Gate ◽  
Highly Sensitive ◽  
Gan Nanowire ◽  
Effect Transistor ◽  
Gas Response

In this work, a TiO2-coated GaN nanowire-based back-gate field-effect transistor (FET) device was designed and implemented to address the well-known cross-sensitive nature of metal oxides. Even though a two-terminal TiO2/GaN chemiresistor is highly sensitive to NO2, it suffers from lack of selectivity toward NO2 and SO2. Here, a Si back gate with C-AlGaN as the gate dielectric was demonstrated as a tunable parameter, which enhances discrimination of these cross-sensitive gases at room temperature (20 °C). Compared to no bias, a back-gate bias resulted in a significant 60% increase in NO2 response, whereas the increase was an insignificant 10% in SO2 response. The differential change in gas response was explained with the help of a band diagram, derived from the energetics of molecular models based on density functional theory (DFT). The device geometries in this work are not optimized and are intended only for proving the concept.

scholarly journals Metal-Rich Metallaboranes: Synthesis, Structures and Bonding of Bi- and Trimetallic Open-Faced Cobaltaboranes

Inorganics ◽  
2021 ◽  
Vol 9 (4) ◽  
pp. 28
Author(s):  
Kriti Pathak ◽  
Chandan Nandi ◽  
Jean-François Halet ◽  
Sundargopal Ghosh
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Room Temperature ◽  
Electron Pair ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Cluster 2 ◽  
Cobalt Center

Synthesis, isolation, and structural characterization of unique metal rich diamagnetic cobaltaborane clusters are reported. They were obtained from reactions of monoborane as well as modified borohydride reagents with cobalt sources. For example, the reaction of [Cp*CoCl]2 with [LiBH4·THF] and subsequent photolysis with excess [BH3·THF] (THF = tetrahydrofuran) at room temperature afforded the 11-vertex tricobaltaborane nido-[(Cp*Co)3B8H10] (1, Cp* = η5-C5Me5). The reaction of Li[BH2S3] with the dicobaltaoctaborane(12) [(Cp*Co)2B6H10] yielded the 10-vertex nido-2,4-[(Cp*Co)2B8H12] cluster (2), extending the library of dicobaltadecaborane(14) analogues. Although cluster 1 adopts a classical 11-vertex-nido-geometry with one cobalt center and four boron atoms forming the open pentagonal face, it disobeys the Polyhedral Skeletal Electron Pair Theory (PSEPT). Compound 2 adopts a perfectly symmetrical 10-vertex-nido framework with a plane of symmetry bisecting the basal boron plane resulting in two {CoB3} units bridged at the base by two boron atoms and possesses the expected electron count. Both compounds were characterized in solution by multinuclear NMR and IR spectroscopies and by mass spectrometry. Single-crystal X-ray diffraction analyses confirmed the structures of the compounds. Additionally, density functional theory (DFT) calculations were performed in order to study and interpret the nature of bonding and electronic structures of these complexes.

Ca12O12 nanocluster as highly sensitive material for the detection of hazardous mustard gas: Density-functional theory

2021 ◽  
pp. 109174
Author(s):  
Rudi Kartika ◽  
Forat H. Alsultany ◽  
Abduladheem Turki Jalil ◽  
Mustafa Z. Mahmoud ◽  
Mohammed N. Fenjan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mustard Gas ◽  
Sensitive Material ◽  
Functional Theory ◽  
Gas Density ◽  
Highly Sensitive

scholarly journals Isolation of a Bimetallic Cobalt(III) Nitride and Examination of its Hydrogen Atom Abstraction Chemistry and Reactivity Towards H2

2020 ◽  
Author(s):  
Debabrata Sengupta ◽  
Christian Sandoval-Pauker ◽  
Emily Schueller ◽  
Angela M. Encerrado-Manriquez ◽  
Alejandro J. Metta-Magaña ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Density Functional ◽  
Room Temperature ◽  
Hydrogen Atom Abstraction ◽  
Functional Theory ◽  
Kinetic Rate ◽  
Rate Analysis ◽  
Stable Product ◽  
Activation Pathways ◽  
Computational Analyses

Room temperature photolysis of the bis(azide)cobaltate(II) complex [Na(THF)<sub>x</sub>][(<sup>ket</sup>guan)Co(N3)2] (<sup>ket</sup>guan = [(tBu2CN)C(NDipp)2]–, Dipp = 2,6-diisopropylphenyl) (3a) in THF cleanly forms the binuclear cobalt nitride [Na(THF)4{[(<sup>ket</sup>guan)Co(N3)]2(μ-N)}]<sub>n</sub> (1). Compound 1 represents the first example of an isolable, bimetallic cobalt nitride complex, and it has been fully characterized by spectroscopic, magnetic, and computational analyses. Density functional theory supports a CoIII=N=CoIII canonical form with significant π-bonding between the cobalt centers and the nitride atom. Unlike other Group 9 bridging nitride complexes, no radical character is detected at the bridging N-atom of 1. Indeed, 1 is unreactive towards weak C-H donors and even co-crystallizes with a molecule of cyclohexadiene (CHD) in its crystallographic unit cell to give 1·CHD as a room temperature stable product. Notably, addition of pyridine to 1 or photolyzed solutions of [(<sup>ket</sup>guan)Co(N3)(py)]<sub>2</sub> (4a) leads to destabilization via activation of the nitride unit, resulting in the mixed-valent Co(II)/(III) bridged imido species [(<sup>ket</sup>guan)Co]2(μ-NH)(μ-N3) (5) formed from intermolecular hydrogen atom abstraction (HAA) of strong C-H bonds (BDE ~ 100 kcal/mol). Kinetic rate analysis of the formation of 5 in the presence of C6H12 or C6D12 gives a KIE = 2.5±0.1, supportive of a HAA formation path-way. The reactivity of our system was further probed by photolyzing C6D6/py-d5 solutions of 4a under an H2 atmosphere (150 psi), which leads to the exclusive formation of the bis(imido)[(<sup>ket</sup>guan)Co(μ-NH)]2 (6) as a result of dihydrogen activa-tion. These results provide unique insights into the chemistry and electronic structure of late 3d-metal nitrides while providing entryway into C-H activation pathways.

scholarly journals DFT Studies of Graphene-Functionalised Derivatives of Capecitabine

2017 ◽  
Vol 72 (12) ◽  
pp. 1131-1138 ◽  
Author(s):  
Mehdi Aramideh ◽  
Mahmoud Mirzaei ◽  
Ghadamali Khodarahmi ◽  
Oğuz Gülseren
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Atomic Scale ◽  
Phase System ◽  
Molecular Models ◽  
Functional Theory ◽  
Atomic Properties ◽  
Scale Properties ◽  
Derivatives Of

AbstractCancer is one of the major problems for so many people around the world; therefore, dedicating efforts to explore efficient therapeutic methodologies is very important for researchers of life sciences. In this case, nanostructures are expected to be carriers of medicinal compounds for targeted drug design and delivery purposes. Within this work, the graphene (Gr)-functionalised derivatives of capecitabine (CAP), as a representative anticancer, have been studied based on density functional theory calculations. Two different sizes of Gr molecular models have been used for the functionalisation of CAP counterparts, CAP-Gr3 and CAP-Gr5, to explore the effects of Gr-functionalisation on the original properties of CAP. All singular and functionalised molecular models have been optimised and the molecular and atomic scale properties have been evaluated for the optimised structures. Higher formation favourability has been obtained for CAP-Gr5 in comparison with CAP-Gr3 and better structural stability has been obtained in the water-solvated system than the isolated gas-phase system for all models. The CAP-Gr5 model could play a better role of electron transferring in comparison with the CAP-Gr3 model. As a concluding remark, the molecular properties of CAP changed from singular to functionalised models whereas the atomic properties remained almost unchanged, which is expected for a carrier not to use significant perturbations to the original properties of the carried counterpart.

Ru-decorated gallium nitride nanotubes as chemical sensor for detection of purinethol drug: a density functional theory study

2021 ◽  
Author(s):  
A. A. Menazea ◽  
Nasser S. Awwad ◽  
Hala Ibrahium ◽  
Parvaneh delirkheirollahinezhad ◽  
H. Elhosiny Ali
Keyword(s):  
Recovery Time ◽  
Density Functional ◽  
Chemical Sensor ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Water Solvent ◽  
Highly Sensitive ◽  
Short Recovery Time ◽  
The Impact ◽  
Sensing Performance

Abstract We employed density functional B3LYP to inspect the impact of Ru-decoration on a GaN nanotube (GaNNT) sensing performance in detection of purinethol (PT) drug. The interaction of the pristine GaNNT with the PT was found to be weak, and the sensing response is 4.3. Decorating an Ru atom into the GaNNT surface increases the adsorption energy (Ead) of PT from -6.5 to -23.6 kcal/mol. The sensing response significantly rises to 93.6 by Ru-decoration. A short recovery time of 15.7 s is found for the PT desorption from the Ru-decorated GaNNT surface at 298 K. The water solvent reduces Ead of PT to -20.1 kcal/mol. Thus, it suggests that Ru-decorated GaNNT may be a highly sensitive PT sensor with a short recovery time.

Electronic Structure and Magnetic Properties of Ti-doped ZnO

2009 ◽  
Vol 1183 ◽  
Author(s):  
Soumia Lardjane ◽  
Ghouti Merad ◽  
Houda Imane Faraoun
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Magnetic Semiconductor ◽  
Magnetic Element ◽  
Functional Theory ◽  
Magnetic Structures ◽  
Spintronic Devices ◽  
The Density Functional Theory ◽  
Doped Zno ◽  
Ferromagnetic Ordering

AbstractRecent experiments suggest that Ti doped ZnO can be a promising room temperature dilute magnetic semiconductor (DMS) and a potentially useful material for spintronic devices. Furthermore, the fact that Ti doped ZnO shows ferromagnetic behaviour despite it contains no magnetic element makes this system good candidate for theoretical investigation regarding the controversies about the origin of ferromagnetic ordering in TM-doped ZnO. In this work, the density functional theory (DFT) is used to calculate the electronic and magnetic structures of Ti-doped ZnO. The obtained results are used to discuss the origin of the ferromagnetism, and the contribution of different atoms in the magnetic moment.

scholarly journals Room temperature detection of individual molecular physisorption using suspended bilayer graphene

2016 ◽  
Vol 2 (4) ◽  
pp. e1501518 ◽  
Author(s):  
Jian Sun ◽  
Manoharan Muruganathan ◽  
Hiroshi Mizuta
Keyword(s):  
Charge Transfer ◽  
Electronic Transport ◽  
Density Functional ◽  
Room Temperature ◽  
Electrostatic Force ◽  
Bilayer Graphene ◽  
Resistance Response ◽  
Resistance Change ◽  
Back Gate ◽  
Temperature Detection

Detection of individual molecular adsorption, which represents the ultimate resolution of gas sensing, has rarely been realized with solid-state devices. So far, only a few studies have reported detection of individual adsorption by measuring the variation of electronic transport stemming from the charge transfer of adsorbate. We report room-temperature detection of the individual physisorption of carbon dioxide molecules with suspended bilayer graphene (BLG) based on a different mechanism. An electric field introduced by applying back-gate voltage is used to effectively enhance the adsorption rate. A unique device architecture is designed to induce tensile strain in the BLG to prevent its mechanical deflection onto the substrate by electrostatic force. Despite the negligible charge transfer from a single physisorbed molecule, it strongly affects the electronic transport in suspended BLG by inducing charged impurity, which can shut down part of the conduction of the BLG with Coulomb impurity scattering. Accordingly, we can detect each individual physisorption as a step-like resistance change with a quantized value in the BLG. We use density functional theory simulation to theoretically estimate the possible resistance response caused by Coulomb scattering of one adsorbed CO2 molecule, which is in agreement with our measurement.

Sign in / Sign up

Export Citation Format

Share Document