scholarly journals Ab initio design of light absorption through silver atomic cluster decoration of TiO2

2018 ◽  
Vol 20 (28) ◽  
pp. 19110-19119 ◽  
Author(s):  
María Pilar de Lara-Castells ◽  
Carlos Cabrillo ◽  
David A. Micha ◽  
Alexander O. Mitrushchenkov ◽  
Tijo Vazhappilly
Keyword(s):  
Ab Initio ◽  
Light Absorption ◽  
First Principles ◽  
Near Infrared ◽  
Silver Clusters ◽  
Atomic Cluster ◽  
Absorption Bands ◽  
First Principles Study

This first-principles study reveals how stable subnanometer silver clusters on a TiO2(110) surface lead to the onset of absorption bands in the near-infrared and visible regions.

Mechanisms of bismuth-activated near-infrared photoluminescence - a first-principles study on the MXCl3 series

2021 ◽  
Author(s):  
Qiaoling Chen ◽  
Weiguo Jing ◽  
Yau-Yuen Yeung ◽  
Min Yin ◽  
Chang-Kui Duan
Keyword(s):  
First Principles ◽  
Valence State ◽  
Near Infrared ◽  
Site Occupancy ◽  
First Principles Calculations ◽  
First Principles Study

Bismuth dopants have attracted intensive studies experimentally for their extremely broad nearinfrared luminescence. Here we performed first-principles calculations to investigate the site occupancy and valence state by taking the condition...

Effects of chemical substitutions on the properties of azacalixphyrins: a first-principles study

2016 ◽  
Vol 18 (39) ◽  
pp. 27308-27316 ◽  
Author(s):  
Gabriel Marchand ◽  
Olivier Siri ◽  
Denis Jacquemin
Keyword(s):  
First Principles ◽  
Near Infrared ◽  
Infrared Region ◽  
First Principles Study ◽  
Near Infrared Region ◽  
The Impact

Azacalixphyrins are particularly stable macrocycles absorbing light up to the near infrared region, and we present here the first investigation of the impact of substitutions on their properties.

scholarly journals Temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon: a first-principles study

Nanoscale ◽  
2020 ◽  
Vol 12 (3) ◽  
pp. 1464-1477
Author(s):  
Parthapratim Biswas ◽  
Durga Paudel ◽  
Raymond Atta-Fynn ◽  
Stephen R. Elliott
Keyword(s):  
Ab Initio ◽  
Amorphous Silicon ◽  
First Principles ◽  
First Principles Study

The paper presents an ab initio study of temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon.

scholarly journals First-principles study of Zr–N crystalline phases: phase stability, electronic and mechanical properties

RSC Advances ◽  
2017 ◽  
Vol 7 (8) ◽  
pp. 4697-4703 ◽  
Author(s):  
Shuyin Yu ◽  
Qingfeng Zeng ◽  
Artem R. Oganov ◽  
Gilles Frapper ◽  
Bowen Huang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Evolutionary Algorithm ◽  
Phase Stability ◽  
First Principles ◽  
Variable Composition ◽  
Crystalline Phases ◽  
First Principles Study ◽  
N Compounds

Using a variable-composition ab initio evolutionary algorithm, we investigate stability of various Zr–N compounds.

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