Conductivity and mixed conductivity of a novel dense diffusion barrier and the sensing properties of limiting current oxygen sensors

2020 ◽  
Vol 49 (20) ◽  
pp. 6682-6692 ◽  
Author(s):  
Ke Shan ◽  
Zhong-Zhou Yi ◽  
Xi-Tao Yin ◽  
Davoud Dastan ◽  
Hamid Garmestani
Keyword(s):  
Electrical Conductivity ◽  
Diffusion Barrier ◽  
First Principles ◽  
Oxygen Sensors ◽  
Limiting Current ◽  
First Principles Calculations ◽  
Mixed Conductivity ◽  
Sensing Properties

First-principles calculations were used to explore the effect of various Y-doping levels on the electrical conductivity of SrTiO3.

Comparative Studies on VS2 Bilayer and VS2/Graphene Heterostructure as the Anodes of Li Ion Battery

2021 ◽  
Vol 894 ◽  
pp. 61-66
Author(s):  
Rui Zhi Dong
Keyword(s):  
Binding Energy ◽  
Diffusion Barrier ◽  
First Principles ◽  
Electronic Devices ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Capacity Loss ◽  
Li Ion ◽  
And Diffusion

Due to the development of various mobile electronic devices, such as electric vehicles, rechargeable ion batteries are becoming more and more important. However, the current commercial lithium-ion batteries have obvious defects, including poor safety from Li dendrite and flammable electrolyte, quick capacity loss and low charging and discharging rate. It is very important to find a better two-dimensional material as the anode of the battery to recover the disadvantages. In this paper, first principles calculations are used to explore the performances of VS2 bilayer and VS2 / graphene heterostructure as the anodes of Li ion batteries. Based on the calculation of the valences, binding energy, intercalation voltage, charge transfer and diffusion barrier of Li, it is found that the latter can be used as a better anode material from the perspective of insertion voltage and binding energy. At the same time, the former one is better in terms of diffusion barrier. Our study provides a comprehensive understanding on VS2 based 2D anodes.

Diffusion kinetics mechanism of oxygen ion in dense diffusion barrier limiting current oxygen sensors

2021 ◽  
Vol 855 ◽  
pp. 157465 ◽  
Author(s):  
Ke Shan ◽  
Zhong-Zhou Yi ◽  
Xi-Tao Yin ◽  
Lirong Cui ◽  
Davoud Dastan ◽  
...  
Keyword(s):  
Diffusion Barrier ◽  
Oxygen Sensors ◽  
Limiting Current ◽  
Diffusion Kinetics ◽  
Oxygen Ion

Where Should We Look For High Zt Materials: Suggestions From Theory.

2000 ◽  
Vol 626 ◽  
Author(s):  
M. Fornari ◽  
D. J. Singh ◽  
I. I. Mazin ◽  
J. L. Feldman
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
First Principles ◽  
Room Temperature ◽  
First Principles Calculations ◽  
High Electrical Conductivity ◽  
Bulk Materials ◽  
Low Thermal Conductivity ◽  
Computational Exploration ◽  
Single Material

ABSTRACTThe key challenges in discovering new high ZT thermoelectrics are understanding how the nearly contradictory requirements of high electrical conductivity, high thermopower and low thermal conductivity can be achieved in a single material and based on this identifying suitable compounds. First principles calculations provide a material specific microscopic window into the relevant properties and their origins. We illustrate the utility of the approach by presenting specific examples of compounds belonging to the class of skutterudites that are or are not good thermoelectrics along with the microscopic reasons. Based on our computational exploration we make a suggestion for achieving higher values of ZT at room temperature in bulk materials, namely n-type La(Ru,Rh)4Sb12 with high La-filling.

ZnGeSb2: a promising thermoelectric material with tunable ultra-high conductivity

2016 ◽  
Vol 18 (37) ◽  
pp. 26275-26283 ◽  
Author(s):  
P. C. Sreeparvathy ◽  
V. Kanchana ◽  
G. Vaitheeswaran ◽  
N. E. Christensen
Keyword(s):  
Electrical Conductivity ◽  
Relaxation Time ◽  
Thermoelectric Material ◽  
Power Factor ◽  
First Principles ◽  
High Conductivity ◽  
First Principles Calculations ◽  
High Electrical Conductivity

First principles calculations predict the promising thermoelectric material ZnGeSb2with a huge power factor (S2σ/τ) on the order of 3 × 1017W m−1K−2s−1, due to the ultra-high electrical conductivity scaled by a relaxation time of around 8.5 × 1025Ω−1m−1s−1, observed in its massive Dirac state.

First principles calculations of electrical conductivity and giant magnetoresistance of periodic multilayers and spin valves (invited)

1996 ◽  
Vol 79 (8) ◽  
pp. 5282 ◽  
Author(s):  
W. H. Butler ◽  
X.-G. Zhang ◽  
D. M. C. Nicholson ◽  
T. C. Schulthess ◽  
J. M. MacLaren
Keyword(s):  
Electrical Conductivity ◽  
First Principles ◽  
Giant Magnetoresistance ◽  
Spin Valves ◽  
First Principles Calculations

Effect of oxygen vacancies on electrical conductivity of La0.5Sr0.5FeO3−δ from first-principles calculations

2020 ◽  
Vol 8 (9) ◽  
pp. 4784-4789 ◽  
Author(s):  
Yonghun Shin ◽  
Kyung-Yeon Doh ◽  
Seong Hun Kim ◽  
June Ho Lee ◽  
Hohan Bae ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Excess Electrons ◽  
Effect Of Oxygen

Metal to semiconductor transition by hole compensation of excess electrons from VO and localized VO state in La0.5Sr0.5FeO3−δ under low PO2.

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