Tunable electronic properties of graphene - fully hydrogenated boron nitride heterostructure: A van der Waals density functional study

2017 ◽  
Vol 109 ◽  
pp. 23-30 ◽  
Author(s):  
W.X. Zhang ◽  
M.M. Dong ◽  
T.T. Li ◽  
J.L. Gong ◽  
C. He
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Study ◽  
Density Functional Study

scholarly journals Formation and Physical Properties of h-BN Atomic Layers: A First-Principles Density-Functional Study

2017 ◽  
Vol 2017 ◽  
pp. 1-6 ◽  
Author(s):  
Yoshitaka Fujimoto
Keyword(s):  
Boron Nitride ◽  
Physical Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Defect Size ◽  
Functional Study ◽  
Density Functional Study ◽  
The Relationship

Hexagonal boron nitride (h-BN) atomic layers have attracted much attention as a potential device material for future nanoelectronics, optoelectronics, and spintronics applications. This review aims to describe the recent works of the first-principles density-functional study on h-BN layers. We show physical properties induced by introduction of various kinds of defects in h-BN layers. We further discuss the relationship among the defect size, the strain, and the magnetic as well as the electronic properties.

A tunable and sizable bandgap of a g-C3N4/graphene/g-C3N4 sandwich heterostructure: a van der Waals density functional study

2017 ◽  
Vol 5 (15) ◽  
pp. 3830-3837 ◽  
Author(s):  
M. M. Dong ◽  
C. He ◽  
W. X. Zhang
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Uniaxial Strain ◽  
Functional Study ◽  
Density Functional Study

Uniaxial strain can effectively tune the electronic properties of a g-C3N4/SLG/g-C3N4 sandwich heterostructure.

scholarly journals Potassium intercalation in graphite: A van der Waals density-functional study

2007 ◽  
Vol 76 (15) ◽  
Author(s):  
Eleni Ziambaras ◽  
Jesper Kleis ◽  
Elsebeth Schröder ◽  
Per Hyldgaard
Keyword(s):  
Density Functional ◽  
Van Der Waals ◽  
Functional Study ◽  
Density Functional Study

A Density Functional Study of PdCn(n= 2-12) Clusters

2013 ◽  
Vol 652-654 ◽  
pp. 815-818
Author(s):  
Yan Wei ◽  
Jia Xin Xu ◽  
Xiao Mei Yuan ◽  
Xiao Hui Zheng
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Turning Point ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study ◽  
The Density Functional Theory

We have studied the structures and electronic properties of PdCn (n=2-12) using the density functional theory in this paper. Though calculating, we found that the linear isomers are most stable for PdCn(n=2-9) clusters. N=10 is turning point, and the bicyclical structure is most stable for PdC10 cluster. Cyclic structures have the lowest energy for PdC11 and PdC12 clusters.

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