Surface functionalization of molybdenum dinitride nanosheets by halogen and alkali atoms: a first-principles study

2017 ◽  
Vol 5 (3) ◽  
pp. 683-689 ◽  
Author(s):  
Yi Ding ◽  
Yanli Wang
Keyword(s):  
Electronic Properties ◽  
Surface Functionalization ◽  
First Principles ◽  
Alkali Atom ◽  
First Principles Study ◽  
Alkali Atoms

Surface functionalization brings diverse electronic properties to MoN2 sheets, which even possess partially occupied NFE states with alkali atom decorations.

scholarly journals Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe: a first-principles study

2018 ◽  
Vol 20 (18) ◽  
pp. 12939-12947 ◽  
Author(s):  
Andrey A. Kistanov ◽  
Yongqing Cai ◽  
Kun Zhou ◽  
Sergey V. Dmitriev ◽  
Yong-Wei Zhang
Keyword(s):  
Fermi Level ◽  
Work Function ◽  
Electronic Properties ◽  
Surface Functionalization ◽  
First Principles ◽  
Molecular Adsorption ◽  
Band Bending ◽  
Fermi Level Pinning ◽  
First Principles Study ◽  
P Type

A proper adoption of the n- or p-type dopants allows for the modulation of the work function, the Fermi level pinning, the band bending, and the photo-adsorbing efficiency near the InSe surface/interface.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

First-principles study of cobalt silicide nanosheet and nanotubes: Stability and electronic properties

2009 ◽  
Vol 41 (10) ◽  
pp. 1795-1799 ◽  
Author(s):  
Tao He ◽  
Hongyu Zhang ◽  
Zhenhai Wang ◽  
Xuejuan Zhang ◽  
Zexiao Xi ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Cobalt Silicide ◽  
First Principles Study

First principles study of the electronic properties of twinned SiC nanowires

2010 ◽  
Vol 13 (1) ◽  
pp. 185-191 ◽  
Author(s):  
Zhiguo Wang ◽  
Shengjie Wang ◽  
Chunlai Zhang ◽  
Jingbo Li
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Sic Nanowires

Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

2014 ◽  
Vol 16 (27) ◽  
pp. 14096-14107 ◽  
Author(s):  
Bhaskar Chilukuri ◽  
Ursula Mazur ◽  
K. W. Hipps
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Surface Interactions ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
First Principles Study ◽  
Conductive Surfaces

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.

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