Energetic and electronic properties of CsPbBr3 surfaces: a first-principles study

2021 ◽  
Vol 23 (12) ◽  
pp. 7145-7152
Author(s):  
Yi Yang ◽  
Chunju Hou ◽  
Tong-Xiang Liang
Keyword(s):  
Electronic Properties ◽  
Phase Diagrams ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study ◽  
The Stability

The stability phase diagrams of CsPbBr3 (100), (110) and (111) surfaces were calculated. The origin of the stability was elucidated by electronic structures.

scholarly journals van der Waals trilayers and superlattices: modification of electronic structures of MoS2 by intercalation

Nanoscale ◽  
2014 ◽  
Vol 6 (9) ◽  
pp. 4566-4571 ◽  
Author(s):  
Ning Lu ◽  
Hongyan Guo ◽  
Lu Wang ◽  
Xiaojun Wu ◽  
Xiao Cheng Zeng
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Study

We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between a MoS2 bilayer to form various MoS2/ML/MoS2 sandwich trilayers.

POLARIZABILITY AND SHIELDING OF COAXIAL HYBRID DOUBLE-WALLED NANOTUBES: A FIRST-PRINCIPLES STUDY

2008 ◽  
Vol 07 (04) ◽  
pp. 793-803
Author(s):  
NUANXIANG LI ◽  
QUNXIANG LI ◽  
HAIBIN SU ◽  
Q. W. SHI ◽  
JINLONG YANG
Keyword(s):  
Carbon Nanotube ◽  
Boron Nitride ◽  
Electric Field ◽  
Electronic Properties ◽  
External Electric Field ◽  
First Principles ◽  
Electronic Structures ◽  
Outer Tube ◽  
Boron Nitride Nanotube ◽  
First Principles Study

First-principles studies on electronic structures, transverse polarizability, and shielding of two coaxial hybrid double-walled nanotubes consisting of carbon nanotube (CNT) and boron nitride nanotube (BNNT), namely CNT@BNNT and BNNT@CNT, are conducted. The interaction between inner and outer tubes is considerably weak. The polarizability of single-walled CNT is larger than that of single-walled BNNT due to the different electronic properties. In BNNT@CNT, the outer CNT with delocalized π-electrons character demonstrates a nearly complete shielding with the order of 90% of the inner BNNT from the transverse external electric field, while the outer BNNT has a relative small shielding of about 40% for the inner CNT in CNT@BNNT system. Moreover, the shielding of the outer tube can be appreciably enhanced by increasing the intertube separation.

First-Principles Study on Al or/and P Doped SiC Nanotubes

2012 ◽  
Vol 510 ◽  
pp. 747-752 ◽  
Author(s):  
Ai Qing Wu ◽  
Qing Gong Song ◽  
Li Yang
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Formation Energy ◽  
Electronic Devices ◽  
Structural Distortion ◽  
First Principles Study ◽  
Type Semiconductor ◽  
The Stability

The stability and electronic structures of Al or/and P doped single-walled SiC nanotubes (SWSiCNTs) are investigated by the first-principles theory. It is found that the ones with P atom located at Si site are most energetically favorable both for armchair and zigzag SWSiCNTs, which means that P atom is prone to substitute Si atom. In the same time, we found that the formation energy of Al substituting Si atom is lower than that of Al substituting C atom. The energetic disadvantages of P or Al atom located at C site in SWSiCNTs may be due to the obviously structural distortion in view of that the Al and P atoms are much bigger than C atom. The SWSiCNTs can be routinely modified ranging fromp-type semiconductor ton-type by Al and P substitution doping. These results are expected to give valuable information in building nanoscale electronic devices.

First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron

2006 ◽  
Vol 418 (4-6) ◽  
pp. 549-554 ◽  
Author(s):  
Kah Chun Lau ◽  
Ranjit Pati ◽  
Ravindra Pandey ◽  
Andrew C. Pineda
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Elemental Boron ◽  
The Stability

Investigations of the stability and electronic structures of U3Si2-Al: A first-principles study

2021 ◽  
Vol 543 ◽  
pp. 111088
Author(s):  
Xinyu Chen ◽  
Yanqing Qin ◽  
Diwei Shi ◽  
Yaolin Guo ◽  
Jiexi Song ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Study ◽  
The Stability

FIRST-PRINCIPLES STUDY OF OXYGEN-VACANCY Cu2O (111) SURFACE

2012 ◽  
Vol 11 (06) ◽  
pp. 1261-1280 ◽  
Author(s):  
HUANWEN WU ◽  
NING ZHANG ◽  
HONGMING WANG ◽  
SANGUO HONG
Keyword(s):  
Oxygen Vacancy ◽  
Electronic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Oxygen Vacancies ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Formation Energies ◽  
Geometric And Electronic Properties

Geometric and electronic properties and vacancy formation energies for two kinds of oxygen-vacancy Cu 2 O (111) surfaces have been investigated by first-principles calculations. Results show that the relaxation happens mainly on the top three trilayers of surfaces. Two vacancies trap electrons of -0.11e and -0.27e, respectively. The effects of oxygen vacancies on the electronic structures are found rather localized. The electronic structures suggest that the oxygen vacancies enhance the electron donating ability of the surfaces to some extent. The energies of 1.75 and 1.43 eV for the formation of oxygen vacancies are rather low, which indicates the partially reduced surfaces are stable and easy to produce.

First-Principles Study on the Stability and Electronic Properties of Bi-Doped Sr 3 Ti 2 O 7

2018 ◽  
Vol 34 (5) ◽  
pp. 891-898 ◽  
Author(s):  
Yanli Lu ◽  
Fang Liu ◽  
Xiang Li ◽  
Feng Gao ◽  
Zheng Chen
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Study ◽  
The Stability
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