Tuning the phase transition temperature, electrical and optical properties of VO2 by oxygen nonstoichiometry: insights from first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (77) ◽  
pp. 73070-73082 ◽  
Author(s):  
Lanli Chen ◽  
Xiaofang Wang ◽  
Dongyun Wan ◽  
Yuanyuan Cui ◽  
Bin Liu ◽  
...  
Keyword(s):  
Phase Transition ◽  
Optical Properties ◽  
Transition Temperature ◽  
Electron Concentration ◽  
First Principles ◽  
Oxygen Nonstoichiometry ◽  
First Principles Calculations ◽  
Electrical And Optical Properties ◽  
Work Functions ◽  
O Vacancy

The O-vacancy in bulk VO2 gives rise to an increase in electron concentration, which induces a decrease in Tc. While, O-vacancy and O-adsorption on VO2(R) (1 1 0) and VO2(M) (0 1 1) surfaces could alter the work functions and in turn regulate Tc.

Orbital change manipulation metal–insulator transition temperature in W-doped VO2

2015 ◽  
Vol 17 (17) ◽  
pp. 11638-11646 ◽  
Author(s):  
Xinfeng He ◽  
Yijie Zeng ◽  
Xiaofeng Xu ◽  
Congcong Gu ◽  
Fei Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
Infrared Spectroscopy ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
First Principles ◽  
Insulator Transition ◽  
First Principles Calculations ◽  
Orbital Structure ◽  
Metal Insulator Transition ◽  
Metal Insulator

Using ultraviolet-infrared spectroscopy and first principles calculations, it is revealed that changes in the orbital structure can regulate the W-doped VO2 phase transition temperature.

scholarly journals Atomic and electronic structures of charge-doping VO2: first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (32) ◽  
pp. 18543-18552 ◽  
Author(s):  
Lanli Chen ◽  
Yuanyuan Cui ◽  
Hongjie Luo ◽  
Yanfeng Gao
Keyword(s):  
Phase Transition ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Charge Doping

The controllable phase transition temperature in charge doping VO2 is coupled with changes in the atomic and electronic structures. The current results provide a variable way to tune the VO2 phase transition temperature through charge doping.

A study on adatom transport through (√3 × √3)–R30°–CH3S self-assembled monolayers on Au(111) using first principles calculations

2014 ◽  
Vol 16 (42) ◽  
pp. 23067-23073 ◽  
Author(s):  
D. Paulius ◽  
D. Torres ◽  
F. Illas ◽  
W. E. Archibald
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Self Assembled Monolayers ◽  
First Principles Calculations ◽  
Electrical And Optical Properties ◽  
Assembled Monolayers ◽  
Self Assembled

Self-assembled monolayers on Au(111) have outstanding chemical, electrical, and optical properties, and Au adatoms seem to play a key role in these properties.

First-principles study on the phase transition temperature of X-doped (X = Li, Na or K) VO2

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64394-64399 ◽  
Author(s):  
Yuanyuan Cui ◽  
Yongxin Wang ◽  
Bin Liu ◽  
Hongjie Luo ◽  
Yanfeng Gao
Keyword(s):  
Phase Transition ◽  
Optical Properties ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
Infrared Absorption ◽  
First Principles ◽  
Electronic Structures ◽  
Near Infrared ◽  
Doping Element ◽  
First Principles Study

The calculated electronic structures and optical properties indicate that K can be selected as an appropriate doping element for VO2, since it can effectively lower the phase transition temperature as well as enhance the near-infrared absorption.

Phase Transition and ThermodynamicProperties of OsN2 under High Pressure

2013 ◽  
Vol 401-403 ◽  
pp. 660-662
Author(s):  
Zhi Jian Fu ◽  
Li Jun Jia ◽  
Wei Long Quan
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermal Expansion ◽  
Phase Transitions ◽  
Transition Temperature ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Fluorite Structure ◽  
First Principles Calculations ◽  
Zero Temperature

The lattice parameters, phase transition, and thermodynamic properties of OsN2in pyrite and fluorite structure are investigated by first-principles calculations. The pressure and temperature induced phase transitions of OsN2from fluorite structure to pyrite structure have been obtained. It is found that the transition pressure of OsN2at zero temperature is 158.2 GPa, and there exists no transition temperature. In addition, the thermal expansion, the Debye temperature, and the Grüneisen parameter in diverse pressures and temperatures about these two structures have also been obtained. Key words: transition phase; thermodynamic properties; OsN2PACS numbers: 71.15.Mb, 64.70.Kb

scholarly journals The electronic and optical properties of Au decorated(1 01¯4) dolomite surface: A first principles calculations

2021 ◽  
Vol 21 ◽  
pp. 103827
Author(s):  
Jianrong Wang ◽  
Weibin Zhang ◽  
Qingfeng Wu ◽  
Shufang Gao ◽  
Yuanyuan Jin ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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