Interfacial interactions and structures of imidazolium-based ionic liquids on black phosphorus surface from first-principles

2021 ◽  
pp. 116562
Author(s):  
Yunxiang Lu ◽  
Yumei Hong ◽  
Zhijian Xu ◽  
Honglai Liu
Keyword(s):  
Ionic Liquids ◽  
First Principles ◽  
Black Phosphorus ◽  
Interfacial Interactions

Interfacial interactions and structures of protic ionic liquids on graphite surface: a first-principles study and comparison with aprotic ionic liquids

2021 ◽  
Author(s):  
Yunxiang Lu ◽  
Yanmin Xu ◽  
Ling Lu ◽  
Zhijian Xu ◽  
Honglai Liu
Keyword(s):  
Ionic Liquids ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Graphite Surface ◽  
Protic Ionic Liquids ◽  
Interfacial Interactions ◽  
Promising Alternative ◽  
Storage Devices ◽  
First Principles Study

Protic ionic liquids (PILs) have currently been indicated as promising alternative electrolytes in electrical storage devices, such as lithium-ion batteries and supercapacitors. However, compared with the well-studied aprotic ionic liquids...

Electronic, optical property and carrier mobility of graphene, black phosphorus, and molybdenum disulfide based on the first principles

2018 ◽  
Vol 27 (11) ◽  
pp. 118106 ◽  
Author(s):  
Congcong Wang ◽  
Xuesheng Liu ◽  
Zhiyong Wang ◽  
Ming Zhao ◽  
Huan He ◽  
...  
Keyword(s):  
Optical Property ◽  
Molybdenum Disulfide ◽  
First Principles ◽  
Carrier Mobility ◽  
Black Phosphorus

scholarly journals Strain-engineered widely tunable perfect absorption angle in black phosphorus from first principles

2020 ◽  
Vol 102 (11) ◽  
Author(s):  
Mohammad Alidoust ◽  
Klaus Halterman ◽  
Douxing Pan ◽  
Morten Willatzen ◽  
Jaakko Akola
Keyword(s):  
First Principles ◽  
Black Phosphorus ◽  
Perfect Absorption

scholarly journals Nonequilibrium spin injection in monolayer black phosphorus

2016 ◽  
Vol 18 (3) ◽  
pp. 1601-1606 ◽  
Author(s):  
Mingyan Chen ◽  
Zhizhou Yu ◽  
Yin Wang ◽  
Yiqun Xie ◽  
Jian Wang ◽  
...  
Keyword(s):  
Quantum Transport ◽  
First Principles ◽  
Spin Injection ◽  
Black Phosphorus ◽  
Spin Polarized ◽  
First Principles Method

Nonequilibrium spin injection and spin-polarized quantum transport in monolayer black phosphorus are studied using the first principles method.

First-principles-guided design of ionic liquids for CO2 capture

2012 ◽  
Vol 14 (38) ◽  
pp. 13163 ◽  
Author(s):  
Chao Wu ◽  
Thomas P. Senftle ◽  
William F. Schneider
Keyword(s):  
Ionic Liquids ◽  
Co2 Capture ◽  
First Principles

scholarly journals A first principles study of the interaction between two-dimensional black phosphorus and Al2O3dielectric

RSC Advances ◽  
2017 ◽  
Vol 7 (23) ◽  
pp. 13777-13783 ◽  
Author(s):  
Jie Sun ◽  
Na Lin ◽  
Cheng Tang ◽  
Hao Ren ◽  
Xian Zhao
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Black Phosphorus ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
First Principles Study

First principles calculations have been performed to study the structural, energetic, and electronic properties of BP on Al-terminated and hydroxylated Al2O3(0001) surfaces.

scholarly journals Role of Stone-Wales defects on the interfacial interactions among graphene, carbon nanotubes, and Nylon 6: A first-principles study

2018 ◽  
Vol 149 (5) ◽  
pp. 054703 ◽  
Author(s):  
Sanjiv K. Jha ◽  
Michael Roth ◽  
Guido Todde ◽  
J. Paige Buchanan ◽  
Robert D. Moser ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Nylon 6 ◽  
Interfacial Interactions ◽  
First Principles Study

Cohesive Properties of Ionic Liquids Calculated from First Principles

2019 ◽  
Vol 15 (10) ◽  
pp. 5563-5578 ◽  
Author(s):  
Ctirad Červinka ◽  
Martin Klajmon ◽  
Vojtěch Štejfa
Keyword(s):  
Ionic Liquids ◽  
First Principles ◽  
Cohesive Properties
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