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.

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 Lithiophilicity chemistry of heteroatom-doped carbon to guide uniform lithium nucleation in lithium metal anodes

2019 ◽  
Vol 5 (2) ◽  
pp. eaau7728 ◽  
Author(s):  
Xiang Chen ◽  
Xiao-Ru Chen ◽  
Ting-Zheng Hou ◽  
Bo-Quan Li ◽  
Xin-Bing Cheng ◽  
...  
Keyword(s):  
First Principles ◽  
Rechargeable Batteries ◽  
First Principles Calculations ◽  
Composite Anode ◽  
Metal Anode ◽  
Practical Applications ◽  
Nucleation Overpotential ◽  
Lithium Metal Anodes ◽  
Li Metal Anode ◽  
Co Doped

The uncontrollable growth of lithium (Li) dendrites seriously impedes practical applications of Li metal batteries. Various lithiophilic conductive frameworks, especially carbon hosts, are used to guide uniform Li nucleation and thus deliver a dendrite-free composite anode. However, the lithiophilic nature of these carbon hosts is poorly understood. Herein, the lithiophilicity chemistry of heteroatom-doped carbon is investigated through both first principles calculations and experimental verifications to guide uniform Li nucleation. The electronegativity, local dipole, and charge transfer are proposed to reveal the lithiophilicity of doping sites. Li bond chemistry further deepens the understanding of lithiophilicity. The O-doped and O/B–co-doped carbons exhibit the best lithiophilicity among single-doped and co-doped carbons, respectively. The excellent lithiophilicity achieved by O-doping carbon is further validated by Li nucleation overpotential measurement. This work uncovers the lithiophilicity chemistry of heteroatom-doped carbons and affords a mechanistic guidance to Li metal anode frameworks for safe rechargeable batteries.

Tetragonal and trigonal Mo2B2 monolayers: two new low-dimensional materials for Li-ion and Na-ion batteries

2019 ◽  
Vol 21 (9) ◽  
pp. 5178-5188 ◽  
Author(s):  
Tao Bo ◽  
Peng-Fei Liu ◽  
Junrong Zhang ◽  
Fangwei Wang ◽  
Bao-Tian Wang
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Structure Prediction ◽  
Lattice Dynamics ◽  
Anode Materials ◽  
Crystal Structure Prediction ◽  
Prediction Technique ◽  
Li Ion ◽  
Low Dimensional ◽  
Low Dimensional Materials

In this study, we report two new Mo2B2 monolayers and investigate their stabilities, electronic structures, lattice dynamics, and properties as anode materials for energy storage by using the crystal structure prediction technique and first-principles method.

scholarly journals Structural Stability of Functionalized Silicene Nanoribbons with Normal, Reconstructed, and Hybrid Edges

2016 ◽  
Vol 2016 ◽  
pp. 1-8 ◽  
Author(s):  
Sadegh Mehdi Aghaei ◽  
Ingrid Torres ◽  
Irene Calizo
Keyword(s):  
Structural Stability ◽  
First Principles ◽  
Experimental Investigations ◽  
First Principles Calculations ◽  
Zigzag Edge ◽  
Edge Structure ◽  
Practical Applications ◽  
Potential Applications ◽  
Silicene Nanoribbons ◽  
Significant Attention

Silicene, a novel graphene-like material, has attracted a significant attention because of its potential applications for nanoelectronics. In this paper, we have theoretically investigated the structural stability of edge-hydrogenated and edge-fluorinated silicene nanoribbons (SiNRs) via first-principles calculations. Various edge forms of SiNRs including armchair edge, zigzag edge, Klein edge, reconstructed Klein edge, reconstructed pentagon-heptagon edge, and hybrid edges have been considered. It has been found that fully fluorinated Klein edge SiNRs, in which each edge Si atom is terminated by three fluorine atoms, are the most stable structure. We also discovered that a hybrid edge structure of trihydrogenated Klein edge and dihydrogenated zigzag edge can increase the nanoribbon’s stability up to that of dihydrogenated armchair edge SiNR, which is known as the most stable edge-hydrogenated structure. With the attractive properties of silicene for practical applications, the obtained results will advance experimental investigations toward the development of silicene based devices.

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...

scholarly journals Low-Dimensional Materials and State-of-the-Art Architectures for Infrared Photodetection

Sensors ◽  
2018 ◽  
Vol 18 (12) ◽  
pp. 4163 ◽  
Author(s):  
Nasir Ilyas ◽  
Dongyang Li ◽  
Yuhao Song ◽  
Hao Zhong ◽  
Yadong Jiang ◽  
...  
Keyword(s):  
State Of The Art ◽  
Infrared Photodetectors ◽  
Plasmonic Nanostructures ◽  
Plasmonic Waveguides ◽  
Practical Applications ◽  
Military Applications ◽  
Infrared Photodetection ◽  
Photon Confinement ◽  
Low Dimensional ◽  
Low Dimensional Materials

Infrared photodetectors are gaining remarkable interest due to their widespread civil and military applications. Low-dimensional materials such as quantum dots, nanowires, and two-dimensional nanolayers are extensively employed for detecting ultraviolet to infrared lights. Moreover, in conjunction with plasmonic nanostructures and plasmonic waveguides, they exhibit appealing performance for practical applications, including sub-wavelength photon confinement, high response time, and functionalities. In this review, we have discussed recent advances and challenges in the prospective infrared photodetectors fabricated by low-dimensional nanostructured materials. In general, this review systematically summarizes the state-of-the-art device architectures, major developments, and future trends in infrared photodetection.

First-Principles Simulation on Thermoelectric Properties in Low-Dimensional Materials

2016 ◽  
Vol 258 ◽  
pp. 77-80 ◽  
Author(s):  
Koichi Nakamura
Keyword(s):  
Seebeck Coefficient ◽  
Carrier Concentration ◽  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Absolute Value ◽  
Scale Temperature ◽  
Low Dimensional ◽  
Low Dimensional Materials ◽  
Model Structures

Thermoelectric properties were simulated for low-dimensional atomistic model structures based on first-principles calculation. New methodology about the first-principles simulation on Seebeck coefficient at arbitrary temperature and carrier concentration is presented. Dependence of Seebeck coefficient on scale, temperature, and carrier concentration has been demonstrated for silicon and beta silicon carbide nanowire models. Compared with the corresponding bulk models, a significant increase of the absolute value of Seebeck coefficient can be observed owing to quantum confinement by dimensional reduction. By the simulation with considering the energy dependence of the relaxation time, the Seebeck coefficient from the viewpoint of first principles can be evaluated as a range determined by the scattering constants peculiar to particular scattering processes.

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...

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