scholarly journals Enhanced in-plane ferroelectricity, antiferroelectricity, and unconventional 2D emergent fermions in quadruple-layer XSbO$_2$ (X= Li, Na)$

Nanoscale ◽  
2021 ◽  
Author(s):  
Shan Guan ◽  
Guangbiao Zhang ◽  
Chang Liu
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Research Subjects ◽  
Dirac Materials ◽  
Low Dimensional

Low-dimensional ferroelectricity and Dirac materials with protected band crossings are fascinating research subjects. Based on first-principles calculations, we predict the coexistence of spontaneous in-plane polarization and novel 2D emergent fermions...

Quantum effect enhanced magnetism of C-doped phosphorene nanoribbons: first-principles calculations

2017 ◽  
Vol 19 (41) ◽  
pp. 28354-28359 ◽  
Author(s):  
Xiaolin Cai ◽  
Chunyao Niu ◽  
Yuan-Yao He ◽  
Jianjun Wang ◽  
Zhili Zhu ◽  
...  
Keyword(s):  
First Principles ◽  
Quantum Effect ◽  
First Principles Calculations ◽  
Practical Applications ◽  
Low Dimensional ◽  
Low Dimensional Materials

Manipulating magnetism of low-dimensional materials is of great importance for their practical applications.

Dimension Effect on Ferroelectricity: A First-principles Study in GeS Nanoribbons

2021 ◽  
Author(s):  
Haishan Su ◽  
Ting Hu ◽  
Erjun Kan
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Low Dimensional ◽  
Miniaturized Devices

Low-dimensional ferroelectricity have attracted enormous attention due to their applications in miniaturized devices and understanding the dimension effect on ferroelectricity is of significant importance. Based on first-principles calculations, we have...

Size-dependent strain in fivefold twins of gold

2021 ◽  
Vol 77 (1) ◽  
pp. 93-98
Author(s):  
Hao Wu ◽  
Rong Yu ◽  
Jing Zhu ◽  
Wei Chen ◽  
Yadong Li ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
Geometrical Constraint ◽  
Size Dependent ◽  
Transmission Electron ◽  
Dependent Strain ◽  
Low Dimensional ◽  
Low Dimensional Materials ◽  
Aberration Corrected

Multiple twinned structures are common in low-dimensional materials. They are intrinsically strained due to the geometrical constraint imposed by the non-crystallographic fivefold symmetry. In this study, the strain distributions in sub-10 nm fivefold twins of gold have been analyzed by combining aberration-corrected transmission electron microscopy and first-principles calculations. Bending of atomic planes has been measured by both experiments and calculations, and its contribution to the filling of the angular gap was shown to be size-dependent.

A novel design of SiH/CeO2(111) van der Waals type-II heterojunction for water splitting

2021 ◽  
Author(s):  
Jian Zeng ◽  
Liang Xu ◽  
Xin Luo ◽  
Bojun Peng ◽  
Zongle Ma ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
First Principles Calculations ◽  
High Efficient ◽  
Efficient Type ◽  
Low Dimensional ◽  
Low Dimensional Materials ◽  
Splitting Water ◽  
Novel Design

Searching economical low-dimensional materials to construct the high-efficient type-II heterojunction photocatalyst for splitting water into hydrogen is very strategic. In this study, using the first-principles calculations, we construct a novel...

scholarly journals Band engineering of Dirac materials in SbmBin lateral heterostructures

RSC Advances ◽  
2021 ◽  
Vol 11 (28) ◽  
pp. 17445-17455
Author(s):  
Yonghui Liu
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Band Engineering ◽  
Dirac Materials

Band engineering the electronic structures of SbmBin lateral heterostructures (LHS) from antimonene and bismuthene is systematically investigated using first principles calculations.

scholarly journals First principles modeling of pure black phosphorus devices under pressure

2019 ◽  
Vol 10 ◽  
pp. 1943-1951 ◽  
Author(s):  
Ximing Rong ◽  
Zhizhou Yu ◽  
Zewen Wu ◽  
Junjun Li ◽  
Bin Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Pressure Ratio ◽  
Electronic Devices ◽  
Pressure Sensors ◽  
Real Space ◽  
Black Phosphorus ◽  
First Principles Calculations ◽  
Out Of Plane ◽  
Band Alignments ◽  
Low Dimensional

Black phosphorus (BP) has a pressure-dependent bandgap width and shows the potential for applications as a low-dimensional pressure sensor. We built two kinds of pure BP devices with zigzag or armchair conformation, and explored their pressure-dependent conductance in detail by using first principles calculations. The zigzag BP devices and the armchair BP devices exhibit different conductance–pressure relationships. For the zigzag BP devices conductance is robust against stress when the out-of-plane pressure ratio is less than 15%, and then increases rapidly until the conductive channels are fully opened. For the armchair pure BP devices conductance decreases at first by six orders of magnitude under increasing pressure and then increases quickly with further increase of pressure until the devices enter the on-state. This shows that the pure zigzag BP devices are more suitable for the application as flexible electronic devices with almost constant conductance under small pressure, while armchair BP devices can serve as bidirectional pressure sensors. Real-space distributions of band alignments were explored to understand the different pressure-related properties. We fitted a set of parameters based on the results from the empirical Wentzel–Kramers–Brillouin method, which provides an effortless approximation to quantitatively predict the pressure-related behaviors of large pure BP devices.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

Sign in / Sign up

Export Citation Format

Share Document