Blue Phosphorene Nanosheets with Point Defects: Electronic Structure and Hydrogen Storage Capability

2021 ◽  
pp. 149363
Author(s):  
Daughty John ◽  
Bijoy Nharangatt ◽  
Srihari Madhav Kastaur ◽  
Raghu Chatanathodi
Keyword(s):  
Electronic Structure ◽  
Hydrogen Storage ◽  
Point Defects ◽  
Blue Phosphorene

scholarly journals Simulations of Defect-Interface Interactions in GaN

2000 ◽  
Vol 5 (S1) ◽  
pp. 287-293
Author(s):  
J. A. Chisholm ◽  
P. D. Bristowe
Keyword(s):  
Electronic Structure ◽  
Binding Energy ◽  
Point Defects ◽  
Potential Model ◽  
Pair Potential ◽  
Planar Defects ◽  
Native Defects ◽  
Native Point Defects ◽  
Bulk Gan ◽  
Image Position

We report on the interaction of native point defects with commonly observed planar defects in GaN. Using a pair potential model we find a positive binding energy for all native defects to the three boundary structures investigated indicating a preference for native defects to form in these interfaces. The binding energy is highest for the Ga interstitial and lowest for vacancies. Interstitials, which are not thought to occur in significant concentrations in bulk GaN, should form in the (11 0) IDB and the (10 0) SMB and consequently alter the electronic structure of these boundaries.

Energetics and electronic structure of UAl4 with point defects

2015 ◽  
Vol 466 ◽  
pp. 539-550 ◽  
Author(s):  
L. Kniznik ◽  
P.R. Alonso ◽  
P.H. Gargano ◽  
G.H. Rubiolo
Keyword(s):  
Electronic Structure ◽  
Point Defects

Effect of intrinsic point defects on ZnO electronic structure and absorption spectra

2020 ◽  
Vol 34 (17) ◽  
pp. 2050147
Author(s):  
Yuqin Guan ◽  
Qingyu Hou ◽  
Danyang Xia
Keyword(s):  
Absorption Spectrum ◽  
Electronic Structure ◽  
Band Gap ◽  
Absorption Spectra ◽  
Point Defects ◽  
Formation Energy ◽  
Stable Structure ◽  
Impurity Level ◽  
Intrinsic Point Defects ◽  
Rich Condition

The effect of intrinsic point defects on the electronic structure and absorption spectra of ZnO was investigated by first-principle calculation. Among the intrinsic point defects in ZnO, oxygen vacancies [Formula: see text] and interstitial zinc [Formula: see text] have the lower formation energy and the more stable structure under zinc(Zn)-rich condition, whereas zinc vacancies [Formula: see text] and interstitial oxygen [Formula: see text] have the lower formation energy and the more stable structure under oxygen(O)-rich condition. The band gap of [Formula: see text] becomes narrow and the absorption spectrum has a redshift. In the visible region, the photo-excited electron transition of [Formula: see text] is graded from the valence band top to the impurity level and then to the conduction band bottom, showing the redshift of absorption spectrum of [Formula: see text] and explaining the reason of [Formula: see text] forming a deep impurity levels in ZnO. Moreover, the impurity energy level of [Formula: see text] coincides with the Fermi level, indicating the significant trap effect and the slow recombination of electrons and holes, which are conducive to the design and preparation of novel ZnO photocatalysts. The band gap of [Formula: see text] and [Formula: see text] broadened and the absorption spectrum showed blueshift, explaining the different values of the ZnO band gap width.

Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations

2009 ◽  
Vol 384 (1) ◽  
pp. 61-69 ◽  
Author(s):  
Pankaj Nerikar ◽  
Taku Watanabe ◽  
James S. Tulenko ◽  
Simon R. Phillpot ◽  
Susan B. Sinnott
Keyword(s):  
Electronic Structure ◽  
Point Defects ◽  
Uranium Dioxide ◽  
Electronic Structure Calculations ◽  
Intrinsic Point Defects ◽  
Structure Calculations

scholarly journals Publisher Correction: Hydrogen storage and stability properties of Pd–Pt solid-solution nanoparticles revealed via atomic and electronic structure

2018 ◽  
Vol 8 (1) ◽  
Author(s):  
Loku Singgappulige Rosantha Kumara ◽  
Osami Sakata ◽  
Hirokazu Kobayashi ◽  
Chulho Song ◽  
Shinji Kohara ◽  
...  
Keyword(s):  
Solid Solution ◽  
Electronic Structure ◽  
Hydrogen Storage ◽  
Stability Properties ◽  
Atomic And Electronic Structure
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