Theoretical prediction of the band offsets at the ZnO/anatase TiO2 and GaN/ZnO heterojunctions using the self-consistent ab initio DFT/GGA-1/2 method

2016 ◽  
Vol 144 (1) ◽  
pp. 014704 ◽  
Author(s):  
D. Q. Fang ◽  
S. L. Zhang
Keyword(s):  
Theoretical Prediction ◽  
Ab Initio ◽  
Anatase Tio2 ◽  
The Self ◽  
Band Offsets ◽  
Self Consistent ◽  
Ab Initio Dft

Tight-Binding Calculations of Complex Defects in Semiconductors: Comparison with AB Initio Results

1997 ◽  
Vol 491 ◽  
Author(s):  
M. Kohyama ◽  
N. Arai ◽  
S. Takeda
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Tight Binding ◽  
The Self ◽  
Planar Defects ◽  
Self Consistent ◽  
Tight Binding Method ◽  
Tilt Boundaries ◽  
Defects In Semiconductors

ABSTRACTComplex defects in Si and SiC such as coincidence tilt boundaries, planar defects and self-interstitial clusters were dealt with by using the transferable tight-binding method for Si and the self-consistent tight-binding method for SiC. These results have been compared with ab initio calculations of similar configurations. Essential features of the tight-binding results have been supported by the ab initio results. Especially, the agreement on stable atomic configurations is good, although there exits a tendency that energy increases are somewhat overestimated by the tight-binding methods. Serious faults have been found for the electronic structure by the tight-binding method for SiC.

The self-consistent ab initio lattice dynamical method

2009 ◽  
Vol 44 (3) ◽  
pp. 888-894 ◽  
Author(s):  
P. Souvatzis ◽  
O. Eriksson ◽  
M.I. Katsnelson ◽  
S.P. Rudin
Keyword(s):  
Ab Initio ◽  
The Self ◽  
Self Consistent ◽  
Dynamical Method

scholarly journals Quantum Self-Consistent Ab-Initio Lattice Dynamics

2021 ◽  
pp. 107945
Author(s):  
Ambroise van Roekeghem ◽  
Jesús Carrete ◽  
Natalio Mingo
Keyword(s):  
Ab Initio ◽  
Lattice Dynamics ◽  
Self Consistent

scholarly journals Self-Cleaning Polyester Fabric Prepared with TiOF2 and Hexadecyltrimethoxysilane

Polymers ◽  
2021 ◽  
Vol 13 (3) ◽  
pp. 387
Author(s):  
Euigyung Jeong ◽  
Heeju Woo ◽  
Yejin Moon ◽  
Dong Yun Lee ◽  
Minjung Jung ◽  
...  
Keyword(s):  
Methylene Blue ◽  
Contact Angle ◽  
Treatment Method ◽  
Polyester Fabric ◽  
Anatase Tio2 ◽  
The Self ◽  
Water Contact ◽  
Direct Fluorination ◽  
Tomato Ketchup ◽  
Self Cleaning

In this study, self-cleaning polyester (PET) fabrics were prepared using TiOF2 and hexadecyltrimethoxysilane(HDS) treatment. TiOF2 was synthesized via direct fluorination of a precursor TiO2 at various reaction temperatures. The prepared PET fabrics had superior photocatalytic self-cleaning properties compared with anatase TiO2/HDS-treated PET fabrics under UV and sunlight with 98% decomposition of methylene blue. TiOF2/HDS-treated PET fabrics also had superior superhydrophobic self-cleaning properties compared with anatase TiO2/HDS-treated PET fabrics with a 161° water contact angle and 6° roll-off angle. After the self-cleaning tests of the non-dyed TiOF2/HDS-treated PET fabrics, we prepared dyed TiOF2/HDS-treated PET fabrics to test practical aspects of the treatment method. These PET fabrics were barely stained by tomato ketchup; even when stained, they could be self-cleaned within 4 h. These results suggest that practical self-cleaning PET fabrics with superhydrophobicity and photocatalytic degradation could be prepared using TiOF2/HDS-treatment.

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