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.

scholarly journals Rich p -type-doping phenomena in boron-substituted silicene systems

2020 ◽  
Vol 7 (12) ◽  
pp. 200723
Author(s):  
Hai Duong Pham ◽  
Wu-Pei Su ◽  
Thi Dieu Hien Nguyen ◽  
Ngoc Thanh Thuy Tran ◽  
Ming-Fa Lin
Keyword(s):  
Charge Transfer ◽  
Fermi Level ◽  
Charge Density ◽  
Electronic Properties ◽  
First Principles ◽  
Chemical Environment ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Essential Properties ◽  
P Type

The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2 p z –3 p z and [2s, 2 p x , 2 p y ]–[3s, 3 p x , 3 p y ] bondings, with orthogonal relations, are obtained from the developed theoretical framework. The red-shifted Fermi level and the modified Dirac cones/ π bands/ σ bands are clearly identified under various concentrations and configurations of boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.

Decoupling the Fermi-level pinning effect and intrinsic limitations on p-type effective work function metal electrodes

2008 ◽  
Vol 85 (1) ◽  
pp. 2-8 ◽  
Author(s):  
Huang-Chun Wen ◽  
Prashant Majhi ◽  
Kisik Choi ◽  
C.S. Park ◽  
Husam N. Alshareef ◽  
...  
Keyword(s):  
Fermi Level ◽  
Work Function ◽  
Metal Electrodes ◽  
Effective Work ◽  
Effective Work Function ◽  
Fermi Level Pinning ◽  
Pinning Effect ◽  
P Type

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.

The magnetism of Fe4N/oxides (MgO, BaTiO3, BiFeO3) interfaces from first-principles calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (90) ◽  
pp. 48848-48859 ◽  
Author(s):  
Nan Feng ◽  
Wenbo Mi ◽  
Xiaocha Wang ◽  
Haili Bai
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
P Type

n- and p-type doping of MgO are induced in contact with FeIFeII and (FeII)2N terminations of Fe4N, respectively. The metallic characteristics are induced in BaTiO3 by contact with FeIFeII termination, whereas p- and n-type doping appears in (FeII)2N/BaO and (FeII)2N/TiO2 interfaces, respectively. The interfacial dipole due to charge rearrangement may induce the Fermi level pinning in Fe4N/MgO and (FeII)2N/BaTiO3 interfaces. The deposition of Fe4N on BiFeO3 can result in a metallic BiFeO3.

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...

Fermi level pinning and band bending in δ-doped BaSnO3

2021 ◽  
Vol 118 (5) ◽  
pp. 052101
Author(s):  
Youjung Kim ◽  
Hyeongmin Cho ◽  
Kookrin Char
Keyword(s):  
Fermi Level ◽  
Band Bending ◽  
Fermi Level Pinning
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