Anomalous electrochemical capacitance in Mott-insulator titanium sesquioxide

Abstract

Electrochemical capacitors with pure electric double layer capacitance are so far largely been limited to carbon materials only. Conventional metal oxides with Faradaic pseudocapacitance substantially suffer from the material instability...

Improvement in the performance and efficiency on self-deficient CaTiO3: Towards sustainable and affordable new-generation solar cells

“…The plane-wave density-functional theory (PW-DFT) as implemented in the Vienna ab-initio simulation package (VASP) [12][13][14]was used to do the first-principles calculations to support the experimental findings. The generalised gradient approximation paired with the Hubbard U (GGA+U) [10,11,24,25] level of theory was employed to align our computed bandgap with the experimental findings.…”

“…Studies on the stability and rate of performance of the purest form of perovskite-based solar cells reveal that such devices are less stable and have lower rates of performance, as a result of which their commercial applications are limited. Recent research in the field of perovskite solar cells (PSCs) has shown that vacancy, chemical composition, temperature, UV radiation, and solution processing methods all have significant impacts on the structural stability and performance of solar devices [10][11][12][13][14]. It is well known that in comparison to their pure form, vacancies in perovskites [12,15] lead to enhancement in their electrical, opto-electronic and magnetic properties.…”

Effect of pressure on electrical and optical properties of metal doped TiO2

“…Morphology of pellet and powder samples has been characterized using scanning electron microscopy (SEM) supra Zeiss and Carl Zeiss in plan-views arrangement. All first principles calculations [18] were performed using plane-wave density functional theory (PW-DFT) [19,20] implemented in Quantum Espresso simulation package [21] with generalized gradient approximation (GGA+U) [22][23][24][25]. Calculations have been performed on pure TiO2 and 3d-doped TiO2, with supercell of 3x2x2.…”

Doped CeO2/water nanofluids analyzed the performance of thermal conductivity and heat transfer: An experimental and theoretical investigations

“…To understand the electronic properties of ceria and the effects of doping, theoretical approaches are used to calculate the band structure, which describes how electrons move within the material. Many experimental and theoretical studies [42][43][44][45] have been conducted to investigate the influence of doping on the properties of semiconducting oxides, 46,47 including ceria. In the early stages of research, semi-empirical tight-binding approximations were used to calculate thermal conductivity, electronic band structures, charge densities, and the density of states.…”