scholarly journals Determination of Quantum Capacitance of Niobium Nitrides Nb2N and Nb4N3 for Supercapacitor Applications

2021 ◽  
Vol 5 (3) ◽  
pp. 85
Author(s):  
Bharti ◽  
Gulzar Ahmed ◽  
Yogesh Kumar ◽  
Patrizia Bocchetta ◽  
Shatendra Sharma
Keyword(s):  
Density Functional ◽  
Single Layer ◽  
Density Functional Theory Calculations ◽  
Quantum Capacitance ◽  
Functional Theory ◽  
Temperature Dependences ◽  
Niobium Nitrides ◽  
Bulk Structures ◽  
Supercapacitor Applications

The density of states and quantum capacitance of pure and doped Nb2N and Nb4N3 single-layer and multi-layer bulk structures are investigated using density functional theory calculations. The calculated value of quantum capacitance is quite high for pristine Nb2N and decent for Nb4N3 structures. However for cobalt-doped unpolarized structures, significant increase in quantum capacitance at Fermi level is observed in the case of Nb4N3 as compared to minor increase in case of Nb2N. These results show that pristine and doped Nb2N and Nb4N3 can be preferred over graphene as the electrode material for supercapacitors. The spin and temperature dependences of quantum capacitance for these structures are also investigated.

Ab Initio Calculation of Mechanical Properties of Stacking Fault in 3C-SiC: Effect of Stress and Doping

2012 ◽  
Vol 717-720 ◽  
pp. 415-418
Author(s):  
Yoshitaka Umeno ◽  
Kuniaki Yagi ◽  
Hiroyuki Nagasawa
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Stacking Faults ◽  
Single Layer ◽  
Local Strain ◽  
Density Functional Theory Calculations ◽  
Stacking Fault ◽  
Functional Theory ◽  
N Doping

We carry out ab initio density functional theory calculations to investigate the fundamental mechanical properties of stacking faults in 3C-SiC, including the effect of stress and doping atoms (substitution of C by N or Si). Stress induced by stacking fault (SF) formation is quantitatively evaluated. Extrinsic SFs containing double and triple SiC layers are found to be slightly more stable than the single-layer extrinsic SF, supporting experimental observation. Effect of tensile or compressive stress on SF energies is found to be marginal. Neglecting the effect of local strain induced by doping, N doping around an SF obviously increase the SF formation energy, while SFs seem to be easily formed in Si-rich SiC.

scholarly journals 1,3,4-Thiadiazole-Containing Azo Dyes: Synthesis, Spectroscopic Properties and Molecular Structure

Molecules ◽  
2020 ◽  
Vol 25 (12) ◽  
pp. 2822
Author(s):  
Agnieszka Kudelko ◽  
Monika Olesiejuk ◽  
Marcin Luczynski ◽  
Marcin Swiatkowski ◽  
Tomasz Sieranski ◽  
...  
Keyword(s):  
Azo Dyes ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Spectroscopic Properties ◽  
Radiation Absorption ◽  
Functional Theory ◽  
Chemical Structures ◽  
Vis Spectroscopy ◽  
High Yields

Three series of azo dyes derived from 2-amino-5-aryl-1,3,4-thiadiazoles and aniline, N,N-dimethylaniline and phenol were synthesized in high yields by a conventional diazotization-coupling sequence. The chemical structures of the prepared compounds were confirmed by 1H-NMR, 13C-NMR, IR, UV-Vis spectroscopy, mass spectrometry and elemental analysis. In addition, the X-ray single crystal structure of a representative azo dye was presented. For explicit determination of the influence of a substituent on radiation absorption in UV-Vis range, time-dependent density functional theory calculations were performed.

scholarly journals Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory

2016 ◽  
Vol 18 (8) ◽  
pp. 6291-6300 ◽  
Author(s):  
Xiaojun Li ◽  
Pieterjan Claes ◽  
Marko Haertelt ◽  
Peter Lievens ◽  
Ewald Janssens ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Far Infrared ◽  
Silicon Cluster ◽  
Silicon Clusters ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation ◽  
Niobium Doped ◽  
Doped Silicon

The structures of niobium doped silicon cluster cations are determined by a combination of infrared multiple photon dissociation spectroscopy and density functional theory calculations.

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