Promoting oxygen vacancy formation and p-type conductivity in SrTiO3via alkali metal doping: a first principles study

2016 ◽  
Vol 18 (41) ◽  
pp. 28951-28959 ◽  
Author(s):  
Leonardo Triggiani ◽  
Ana B. Muñoz-García ◽  
Angela Agostiano ◽  
Michele Pavone
Keyword(s):  
Oxygen Vacancy ◽  
Alkali Metal ◽  
First Principles ◽  
Solid Oxide ◽  
Electrochemical Cells ◽  
New Materials ◽  
Oxygen Vacancy Formation ◽  
Heterogeneous Electrodes ◽  
P Type ◽  
Potential Use

DFT calculations suggest the potential use of Na- and K-doped SrTiO3as new materials in nano-heterogeneous electrodes for solid oxide electrochemical cells.

Star-shaped heptamers of discotic dyes as new materials for photovoltaic devices

2004 ◽  
Vol 836 ◽  
Author(s):  
S. Holger Eichhorn ◽  
Nicholas Fox ◽  
Bryan Bornais
Keyword(s):  
Liquid Crystal ◽  
Electronic Properties ◽  
Photovoltaic Devices ◽  
New Materials ◽  
Discotic Liquid Crystal ◽  
P Type ◽  
Potential Use

AbstractPotentially n-type and p-type semi-conducting discotic liquid crystal dyes are linked together to star-shaped heptamers, which might self-organize into super-columns of separated p-type and n-type columnar stacks. Their synthesis, mesomorphism, and electronic properties will be discussed along with their potential use in photovoltaic devices.

First principles analysis of oxygen vacancy formation and migration in Sr2BMoO6 (B = Mg, Co, Ni)

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Double Perovskites ◽  
Functional Theory ◽  
Oxygen Vacancy Formation ◽  
The Density Functional Theory ◽  
And Migration

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

scholarly journals Oxygen vacancy formation in the SrTiO3 Σ5 [001] twist grain boundary from first-principles

2018 ◽  
Vol 101 (7) ◽  
pp. 3118-3129 ◽  
Author(s):  
Maziar Behtash ◽  
Yaqin Wang ◽  
Jian Luo ◽  
Kesong Yang
Keyword(s):  
Oxygen Vacancy ◽  
Grain Boundary ◽  
First Principles ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation

Oxygen vacancy formation and migration in double perovskite Sr2CrMoO6: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (49) ◽  
pp. 43034-43040 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Double Perovskite ◽  
Vacancy Formation ◽  
First Principles Study ◽  
Oxygen Vacancy Formation ◽  
And Migration ◽  
Theoretical Insight ◽  
Insight Into

These calculations provided theoretical insight into the effect of the B-site Cr and Mo on the oxygen vacancy formation and migration in the double perovskite Sr2CrMoO6 using the DFT+U method.

First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1−yFeyO3−δ perovskites

2011 ◽  
Vol 188 (1) ◽  
pp. 1-5 ◽  
Author(s):  
E.A. Kotomin ◽  
Yu. A. Mastrikov ◽  
M.M. Kuklja ◽  
R. Merkle ◽  
A. Roytburd ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Oxygen Vacancy Formation ◽  
And Migration

Mechanism of hydrogen treatment in KTiOPO4 crystals at high temperature: experimental and first-principles studies

CrystEngComm ◽  
2015 ◽  
Vol 17 (20) ◽  
pp. 3793-3799 ◽  
Author(s):  
Yang Zhang ◽  
Yanhua Leng ◽  
Jian Liu ◽  
Nianjing Ji ◽  
Xiulan Duan ◽  
...  
Keyword(s):  
High Temperature ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Vacancy Formation ◽  
Hydrogen Treatment ◽  
Hydrogen Annealing ◽  
Oxygen Vacancy Formation

The mechanism of coloration and oxygen vacancy formation in KTP crystals treated by hydrogen annealing was systematically investigated.

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