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

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.

Download Full-text

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

Nanoscale ◽

10.1039/c5nr07188g ◽

2016 ◽

Vol 8 (4) ◽

pp. 2343-2349 ◽

Cited By ~ 8

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.

Download Full-text

First-principles study of thermoelectric properties of Mg2Si–Mg2Pb semiconductor materials

RSC Advances ◽

10.1039/c8ra02436g ◽

2018 ◽

Vol 8 (31) ◽

pp. 17168-17175 ◽

Cited By ~ 3

Author(s):

Tao Fan ◽

Congwei Xie ◽

Shiyao Wang ◽

Artem R. Oganov ◽

Laifei Cheng

Keyword(s):

Thermoelectric Properties ◽

Solid Solutions ◽

First Principles ◽

Figure Of Merit ◽

Semiconductor Materials ◽

Thermoelectric Figure Of Merit ◽

Thermoelectric Figure ◽

First Principles Study

Thermoelectric figure of merit of Mg2Si1−xPbx solid solutions as a function of temperature.

Download Full-text

High dimensionless figure of merit in full Heusler alloy Ru2ZrSi: A first principles study

Solid State Communications ◽

10.1016/j.ssc.2021.114466 ◽

2021 ◽

Vol 339 ◽

pp. 114466 ◽

Cited By ~ 1

Author(s):

Mansour Benidris ◽

Zoubir Aziz ◽

Mohammed Abderrahim Bennani ◽

Mohammed Matougui ◽

Sabria Terkhi ◽

...

Keyword(s):

First Principles ◽

Heusler Alloy ◽

Figure Of Merit ◽

First Principles Study ◽

Dimensionless Figure Of Merit ◽

Full Heusler

Download Full-text

Intrinsic thermoelectric figure of merit of bulk compositional SiGe alloys: A first-principles study

Physical Review Materials ◽

10.1103/physrevmaterials.5.065403 ◽

2021 ◽

Vol 5 (6) ◽

Author(s):

Konstanze R. Hahn ◽

Claudio Melis ◽

Fabio Bernardini ◽

Luciano Colombo

Keyword(s):

First Principles ◽

Figure Of Merit ◽

Thermoelectric Figure Of Merit ◽

Thermoelectric Figure ◽

First Principles Study

Download Full-text

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

Physical Chemistry Chemical Physics ◽

10.1039/c8cp01146j ◽

2018 ◽

Vol 20 (18) ◽

pp. 12939-12947 ◽

Cited By ~ 16

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.

Download Full-text

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

RSC Advances ◽

10.1039/c7ra06431d ◽

2017 ◽

Vol 7 (63) ◽

pp. 39748-39757 ◽

Cited By ~ 3

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.

Download Full-text