scholarly journals High-performance thermal sensitive VO2(B) thin films prepared by sputtering with TiO2(A) buffer layer and first-principles calculations study

RSC Advances ◽  
2017 ◽  
Vol 7 (47) ◽  
pp. 29496-29504 ◽  
Author(s):  
Zhuohan Ding ◽  
Yuanyuan Cui ◽  
Dongyun Wan ◽  
Hongjie Luo ◽  
Yanfeng Gao
Keyword(s):  
Thin Films ◽  
Electronic Properties ◽  
Buffer Layer ◽  
First Principles ◽  
Elastic Strain ◽  
High Performance ◽  
Effective Strategy ◽  
First Principles Calculations

We present an effective strategy to modify the electronic properties of VO2(B) by inducing elastic strain with TiO2(A) buffer layer.

scholarly journals Low temperature fabrication of thermochromic VO2 thin films by low-pressure chemical vapor deposition

RSC Advances ◽  
2017 ◽  
Vol 7 (18) ◽  
pp. 10798-10805 ◽  
Author(s):  
Beibei Guo ◽  
Lanli Chen ◽  
Siqi Shi ◽  
Ahmad Ishaq ◽  
Dongyun Wan ◽  
...  
Keyword(s):  
Thin Films ◽  
Chemical Vapor Deposition ◽  
Low Temperature ◽  
Vapor Deposition ◽  
First Principles ◽  
High Performance ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Pressure Chemical ◽  
Vo2 Thin Films

High-performance thermochromic VO2 films were fabricated by LPCVD, and the mechanism for their low transition temperatures was studied using first-principles calculations.

First-principles studies on α-Fe2O3 surface slabs and mechanistic elucidation of a g-C3N4/α-Fe2O3 heterojunction

2020 ◽  
Vol 10 (5) ◽  
pp. 1376-1384 ◽  
Author(s):  
Sateesh Bandaru ◽  
Govindarajan Saranya ◽  
Wei Wei Liu ◽  
Niall J. English
Keyword(s):  
Photocatalytic Activity ◽  
Electronic Properties ◽  
First Principles ◽  
Effective Strategy ◽  
First Principles Calculations ◽  
Surface Energies

First-principles calculations were carried out to explore the surface energies and electronic properties of α-Fe2O3 surface slabs. Further, to enhance the photocatalytic activity of Fe2O3, an alternative effective strategy was to examine Fe2O3-based heterostructures.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations
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