Ab initio study of energy-band modulation in graphene-based two-dimensional layered superlattices

2012 ◽  
Vol 22 (45) ◽  
pp. 23821 ◽  
Author(s):  
Yang Xu ◽  
Yunlong Liu ◽  
Huabin Chen ◽  
Xiao Lin ◽  
Shisheng Lin ◽  
...  
Keyword(s):  
Ab Initio ◽  
Energy Band ◽  
Two Dimensional ◽  
Ab Initio Study

Thermal Transport Property of Novel Two-dimensional Nitride Phosphorus: an ab initio Study

2021 ◽  
pp. 149463
Author(s):  
Bing Lv Calculation ◽  
Xiaona Hu ◽  
Ning Wang ◽  
Jia Song ◽  
Xuefei Liu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Transport Property ◽  
Thermal Transport ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Thermal Transport Property

Ab-initio study on the two-dimensional anisotropic monolayers ScXY (X =S, Se; Y = Cl, Br) for the photocatalytic water splitting applications with high carrier mobilities

2022 ◽  
Author(s):  
Fei-Yang Xu ◽  
Yu Zhou ◽  
tian zhang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Water Splitting ◽  
Hierarchical Structures ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Photocatalytic Water Splitting ◽  
High Carrier

Metal oxyhalides have been broadly studied recently due to their hierarchical structures and promising functionalities. Herein, a thorough study of newly modeled monolayers ScXY (X = S, Se; Y =...

Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries

2019 ◽  
Vol 21 (33) ◽  
pp. 18328-18337 ◽  
Author(s):  
Nabil Khossossi ◽  
Amitava Banerjee ◽  
Younes Benhouria ◽  
Ismail Essaoudi ◽  
Abdelmajid Ainane ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Anode Material ◽  
Metal Ion ◽  
Superior Performance ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Alkali Metal Ion ◽  
Key Steps ◽  
Selection Of

The selection of a suitable two dimensional anode material is one of the key steps in the development of alkali metal ion batteries to achieve superior performance with an ultrahigh rate of charging/discharging capability.

scholarly journals Ab-initio study of dynamical properties of two dimensional MoS2 under strain

AIP Advances ◽  
2015 ◽  
Vol 5 (10) ◽  
pp. 107103 ◽  
Author(s):  
Himadri Soni ◽  
Prafulla K. Jha
Keyword(s):  
Ab Initio ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Dynamical Properties

Two-Dimensional H2O−Cl2and H2O−Br2Potential Surfaces:  An Ab Initio Study of Ground and Valence Excited Electronic States

2008 ◽  
Vol 112 (1) ◽  
pp. 89-96 ◽  
Author(s):  
Ramón Hernández-Lamoneda ◽  
Victor Hugo Uc Rosas ◽  
Margarita I. Bernal Uruchurtu ◽  
Nadine Halberstadt ◽  
Kenneth C. Janda
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Excited Electronic States

Widely tunable band gaps of graphdiyne: an ab initio study

2014 ◽  
Vol 16 (19) ◽  
pp. 8935-8939 ◽  
Author(s):  
Jahyun Koo ◽  
Minwoo Park ◽  
Seunghyun Hwang ◽  
Bing Huang ◽  
Byungryul Jang ◽  
...  
Keyword(s):  
Ab Initio ◽  
First Principles ◽  
Atomic Layer ◽  
Band Gaps ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Carbon Networks ◽  
Hybrid Carbon

Functionalization of graphdiyne, a two-dimensional atomic layer of sp–sp2 hybrid carbon networks, was investigated through first-principles calculations.

Ab initio study of energy band structures of GaAs nanoclusters

2009 ◽  
Vol 94 (9) ◽  
pp. 092110 ◽  
Author(s):  
J. Jiang ◽  
B. Gao ◽  
T.-T. Han ◽  
Y. Fu
Keyword(s):  
Ab Initio ◽  
Energy Band ◽  
Ab Initio Study ◽  
Band Structures

scholarly journals Ab-initio study of ReCN in the bulk and as a new two dimensional material

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
J. Guerrero-Sánchez ◽  
Noboru Takeuchi ◽  
A. Reyes-Serrato
Keyword(s):  
Ab Initio ◽  
Two Dimensional ◽  
Ab Initio Study
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