First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: Promising materials for renewable energy applications

2021 ◽  
Author(s):  
Peeyush Kumar Kamlesh ◽  
Rohit Agarwal ◽  
Upasana Rani ◽  
Ajay Singh Verma
Keyword(s):  
Renewable Energy ◽  
First Principles ◽  
State Of The Art ◽  
Heusler Compounds ◽  
First Principles Calculations ◽  
Energy Applications

First-Principles Investigation of Two-Dimensional Covalent Organic Frameworks Electrocatalysts for Oxygen Evolution/Reduction and Hydrogen Evolution Reactions

2021 ◽  
Author(s):  
Jing Ji ◽  
Cunjin Zhang ◽  
Shuaibo Qin ◽  
Peng Jin
Keyword(s):  
Renewable Energy ◽  
Hydrogen Evolution ◽  
Oxygen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Energy Applications ◽  
Hydrogen Evolution Reactions

The oxygen evolution reaction (OER), oxygen reduction reaction (ORR), and hydrogen evolution reaction (HER) all have attracted much attention due to their utmost importance for clean and renewable energy applications....

First-Principles Investigations of Hydrogen and Fluorine on Silicon Surfaces

1992 ◽  
Vol 259 ◽  
Author(s):  
Chris G. Van De Walle
Keyword(s):  
First Principles ◽  
Etch Rate ◽  
State Of The Art ◽  
Interstitial Impurity ◽  
Silicon Surfaces ◽  
Hydrogen Solubility ◽  
First Principles Calculations ◽  
Energy Diagram

ABSTRACTState-of-the-art first-principles calculations allow detailed studies of the mechanisms by which hydrogen and fluorine interact with silicon. The results for hydrogen are presented in the form of an energy diagram which includes many different configurations. The theoretical values allow a discussion of issues such as hydrogen solubility, and desorption from a Si surface. For fluorine, we investigate the behavior as an interstitial impurity in the bulk, as well as Si-F interactions at or near the surface. A study of the insertion of F atoms into Si-Si bonds elucidates the microscopic mechanisms of etching, and the dependence of etch rate on doping. Thermodynamic aspects of HF etching are briefly discussed.

Atomic Structure of CaSi2/Si Interfaces

1989 ◽  
Vol 159 ◽  
Author(s):  
Chris G. Van De Walle
Keyword(s):  
Schottky Barrier ◽  
Atomic Structure ◽  
First Principles ◽  
State Of The Art ◽  
Interfacial Structure ◽  
First Principles Calculations ◽  
Barrier Heights

ABSTRACTThe CaSi2/Si interface is studied with state-of-the-art first-principles calculations. Various models for the interfacial structure are examined, in which the Ca atoms at the interface exhibit 5-, 6-, 7-, or 8-fold coordination. The structures with sevenfold coordination (as in bulk CaSi2) have the lowest energy. However, the sixfold- and eightfold-coordinated structures are only ∼0.1 eV higher in energy. Schottky barrier heights are briefly discussed.

First-principles study on quaternary Heusler compounds ZrFeVZ (Z = Al, Ga, In) with large spin-flip gap

RSC Advances ◽  
2016 ◽  
Vol 6 (111) ◽  
pp. 109394-109400 ◽  
Author(s):  
Ruikang Guo ◽  
Guodong Liu ◽  
Xiaotian Wang ◽  
Habib Rozale ◽  
Liying Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Heusler Compounds ◽  
First Principles Calculations ◽  
Half Metallic ◽  
First Principles Study ◽  
Spin Flip ◽  
Large Spin

First-principles calculations were used to systematically investigate the structural, electronic and half-metallic properties of newly designed quaternary Heusler compounds ZrFeVZ (Z = Al, Ga, In).

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