Confinement effects on the solvation structure of solvated alkaline metal cations in a single-digit 1T-MoS2 nanochannel: A first-principles study

2021 ◽  
Vol 154 (16) ◽  
pp. 164706
Author(s):  
Cheng Zhan ◽  
Yangyunli Sun ◽  
Fikret Aydin ◽  
Y. Morris Wang ◽  
Tuan Anh Pham
Keyword(s):  
First Principles ◽  
Metal Cations ◽  
Alkaline Metal ◽  
Confinement Effects ◽  
Single Digit ◽  
First Principles Study ◽  
Solvation Structure

First-principles Study of Perovskite Ultrathin Films: Stability and Confinement Effects

2016 ◽  
Vol 57 (6) ◽  
pp. 509-521 ◽  
Author(s):  
Marco Arrigoni ◽  
Eugene A. Kotomin ◽  
Joachim Maier
Keyword(s):  
Ultrathin Films ◽  
First Principles ◽  
Confinement Effects ◽  
First Principles Study

First principles study of confinement effects for oxygen vacancies in BaZrO3 (001) ultra-thin films

2016 ◽  
Vol 18 (15) ◽  
pp. 9902-9908 ◽  
Author(s):  
Marco Arrigoni ◽  
Tor S. Bjørheim ◽  
Eugene Kotomin ◽  
Joachim Maier
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Confinement Effects ◽  
First Principles Study ◽  
Atomic And Electronic Structure ◽  
Phonon Properties

In this contribution, we study possible confinement effects on the atomic and electronic structure, and phonon properties of neutral and fully charged oxygen vacancies in BaZrO3 (001) ultra-thin films.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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