Density Functional Characterization of the Band Edges, the Band Gap States, and the Preferred Doping Sites of Halogen-Doped TiO2

2008 ◽  
Vol 20 (20) ◽  
pp. 6528-6534 ◽  
Author(s):  
Kesong Yang ◽  
Ying Dai ◽  
Baibiao Huang ◽  
Myung-Hwan Whangbo
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Functional Characterization ◽  
Doped Tio2 ◽  
Gap States

Electrical characterization of band gap states in C-doped TiO2 films

2005 ◽  
Vol 87 (5) ◽  
pp. 052111 ◽  
Author(s):  
Yoshitaka Nakano ◽  
Takeshi Morikawa ◽  
Takeshi Ohwaki ◽  
Yasunori Taga
Keyword(s):  
Band Gap ◽  
Electrical Characterization ◽  
Tio2 Films ◽  
Doped Tio2 ◽  
Gap States

scholarly journals Structural and computational investigation of an imine-based propeller-shaped macrocyclic cage

2021 ◽  
Vol 3 (2) ◽  
Author(s):  
Sriram Srinivasa Raghvan ◽  
Suresh Madhu ◽  
Velmurugan Devadasan ◽  
Gunasekaran Krishnasamy
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Strain Tensor ◽  
Strong Interactions ◽  
Soft Condensed Matter ◽  
Functional Theory ◽  
Self Assembling ◽  
Phenyl Rings ◽  
Crystal Volume

AbstractIn this study, we present the synthesis, spectroscopic and structural characterization of self-assembling gem-dimethyl imine based molecular cage (IMC). Self-assembling macrocycles and cages have well-defined cavities and have extensive functionalities ranging from energy storage, liquid crystals, and catalysts to water splitting photo absorber. IMC has large voids i.e., 25% of the total crystal volume thus could accommodate wide substrates. The synthesized imine-based molecular cages are stabilized by coaxial π bonded networks and long-range periodic van der Waal and non-bonded contacts as observed from the crystal structure. IMC also has typical properties of soft condensed matter materials, hence theoretical prediction of stress and strain tensor along with thermophysical properties were computed on crystal system and were found to be stable. Molecular dynamics revealed IMC is stabilized by, strong interactions between the interstitial phenyl rings. Density functional theory (DFT) based physicochemical properties were evaluated and has band gap of around 2.38ev (520 nm) similar to various photocatalytic band gap materials.

Density Functional Characterization of the 4f -Relevant Electronic Transitions of Lanthanide-Doped Lu2 O3 Luminescence Materials

ChemPhysChem ◽  
2018 ◽  
Vol 19 (21) ◽  
pp. 2947-2953 ◽  
Author(s):  
Junling Meng ◽  
Lifang Zhang ◽  
Fen Yao ◽  
Xiaojuan Liu ◽  
Jian Meng ◽  
...  
Keyword(s):  
Density Functional ◽  
Functional Characterization ◽  
Electronic Transitions
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