Origin of Fermi-level depinning at TiN/Ge(001) interfaces: first-principles study

2019 ◽  
Vol 58 (6) ◽  
pp. 061007
Author(s):  
Toshiki Nishimoto ◽  
Takashi Nakayama
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
First Principles Study

scholarly journals Carbon nanobuds based on carbon nanotube caps: a first-principles study

Nanoscale ◽  
2016 ◽  
Vol 8 (4) ◽  
pp. 2343-2349 ◽  
Author(s):  
Ji Il Choi ◽  
Hyo Seok Kim ◽  
Han Seul Kim ◽  
Ga In Lee ◽  
Jeung Ku Kang ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Fermi Level ◽  
First Principles ◽  
First Principles Study

The formation of fullerene carbon nanobuds (CNBs) on carbon nanotube (CNT) caps is energetically more favorable than that on CNT sidewalls. Generally, CNBs based on CNT ends can induce resonant transmissions near the Fermi level.

Controllable sign reversal of Seebeck coefficient and the large tunability of ZT value of plumbene: a first-principles study

2021 ◽  
Author(s):  
Binyuan Zhang ◽  
Fei Guo ◽  
Lei Zhang ◽  
Mingfeng Zhu ◽  
Yisong Zheng
Keyword(s):  
Seebeck Coefficient ◽  
Fermi Level ◽  
First Principles ◽  
Figure Of Merit ◽  
Van Hove Singularity ◽  
Sign Reversal ◽  
Electron Doping ◽  
First Principles Study ◽  
Large Tunability

When the Fermi level is shifted to the nearby van Hove singularity by electron doping from its intrinsic position, the ZT value (figure of merit) of the high-buckled plumbene at 100 K is increased by about 250 times.

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 Li states on a C–H vacancy in graphane: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (63) ◽  
pp. 39748-39757 ◽  
Author(s):  
R. E. Mapasha ◽  
M. P. Molepo ◽  
N. Chetty
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
First Principles Study ◽  
Charge Doping ◽  
Li Ion

The Li ion enhances the VCH induced magnetism. The −1 charge doping shifts the Fermi level to the CBM further increasing magnetism. The +1 charge doping shifts the Fermi level to the VBM reducing magnetism.

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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