Enhancing the reactivity, electronic, linear and non-linear optical properties of C45H15-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT …
B Aloumko, CST Foadin, MB Ousmanou, FT Nya… - Physica …, 2023 - iopscience.iop.org
The density functional theory (DFT) levels B3LYP, B3PW91 and CAM-B3LYP/6–31+ G (d)
were used to systematically evaluate the reactivity, electronic, linear and non-linear optical …
were used to systematically evaluate the reactivity, electronic, linear and non-linear optical …
Influence of annealing on the structural, morphological, photoluminescence and visible absorption properties of Mg doped CuO micro grains
PS Kumar, J Johnson, CS Biju - Journal of Fluorescence, 2024 - Springer
Narrow band gap oxide materials that harvest visible light have gained considerable
attention for numerous visible light mediated applications. In this current work, a typical Mg …
attention for numerous visible light mediated applications. In this current work, a typical Mg …
Performance analysis of un-doped and doped titania (TiO) as an electron transport layer (ETL) for perovskite solar cells
Context Density functional theory (DFT) calculations are carried out on pure and doped rutile
TiO 2. The bandgap (E g) for pristine, S-doped, Fe-doped, and Fe/S co-doped materials is …
TiO 2. The bandgap (E g) for pristine, S-doped, Fe-doped, and Fe/S co-doped materials is …
[HTML][HTML] Combined density functional theory and boundary element methods study on optical and electronic properties of interfacial Au/TiO2 defects
This study investigates the optical and electrical properties of Au/TiO 2 nanoparticles with
different sizes and defects by combining micro-and macro-scale simulations through density …
different sizes and defects by combining micro-and macro-scale simulations through density …
Effect of La and Sc Doping on the Structural, Electronic, and Optical Properties of Cubic HfO2: A DFT-Based Spin-Polarized Calculation
JK Kar, R Rano, S Chaudhury - Journal of Electronic Materials, 2023 - Springer
The effect of lanthanum (La) and Scandium (Sc) doping on the structural, electronic, and
optical properties of cubic hafnium oxide (c-HfO2) has been thoroughly investigated using …
optical properties of cubic hafnium oxide (c-HfO2) has been thoroughly investigated using …
Modeling to study the shape, dimensionality and crystal structure dependence of energy band gap in nanosized semiconductors
M Goyal - Journal of Computational Electronics, 2024 - Springer
In the present paper, a simple qualitative model is proposed to study the effect of dimension
and crystal structure on the energy band gap of semiconducting nanomaterials. The energy …
and crystal structure on the energy band gap of semiconducting nanomaterials. The energy …
Investigation of Morphological, Elemental, Structural, and Optical Properties of Fe-Doped TiO2 Nanoparticles
In this research, Fe-doped TiO 2 nanoparticles were synthesized by sol-gel technique
followed by annealing at 450 o C in a vacuum. The effects of Fe-doping on the …
followed by annealing at 450 o C in a vacuum. The effects of Fe-doping on the …
[引用][C] Evaluating the Effect of Metal, Nonmetal, and Co-Doping on Brookite TiO2
N Dharmale, R Mahamune, M Krishnaiah, JK Kar - Nano, 2024 - World Scientific
The study utilizes the OLCAO-LBFGS-GGA-PBESol method to investigate the structural
properties of both doped and undoped brookite TiO2. Electronic characteristics are explored …
properties of both doped and undoped brookite TiO2. Electronic characteristics are explored …