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.

scholarly journals Rectifying Performance of Heterojunction Based on α-Borophene Nanoribbons with Edge Passivation

2020 ◽  
Vol 15 (1) ◽  
Author(s):  
Guoliang Yu ◽  
Wence Ding ◽  
Xianbo Xiao ◽  
Xiaobo Li ◽  
Guanghui Zhou
Keyword(s):  
Electronic Transport ◽  
First Principles ◽  
First Principles Calculations ◽  
Zigzag Edge ◽  
Hydrogen Atoms ◽  
Rectification Effect ◽  
Structural Details ◽  
Potential Applications ◽  
Matching Degree ◽  
The Right

Abstract We propose a planar model heterojunction based on α-borophene nanoribbons and study its electronic transport properties. We respectively consider three types of heterojunctions. Each type consists of two zigzag-edge α-borophene nanoribbons (Z αBNR), one is metallic with unpassivated or passivated edges by a hydrogen atom (1H-Z αBNR) and the other is semiconducting with the edge passivated by two hydrogen atoms (2H-Z αBNR) or a single nitrogen atom (N-Z αBNR). Using the first-principles calculations combined with the nonequilibrium Green’s function, we observe that the rectifying performance depends strongly on the atomic structural details of a junction. Specifically, the rectification ratio of the junction is almost unchanged when its left metallic ribbon changes from ZBNR to 1H-Z αBNR. However, its ratio increases from 120 to 240 when the right semiconducting one varies from 2H-Z αBNR to N-Z αBNR. This rectification effect can be explained microscopically by the matching degree the electronic bands between two parts of a junction. Our findings imply that the borophene-based heterojunctions may have potential applications in rectification nano-devices.

Two-dimensional layered Janus-In2SeTe/C2N van der Waals heterostructures for photocatalysis and photovoltaics: first-principles calculations

2020 ◽  
Vol 44 (37) ◽  
pp. 16092-16100
Author(s):  
Xiao-Hua Li ◽  
Bao-Ji Wang ◽  
Hui Li ◽  
Xue-Feng Yang ◽  
Rui-Qi Zhao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Sustainable Energy ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Potential Applications

Through DFT calculations, Janus-In2SeTe/C2N heterostructures are found to have great potential applications in the fields of clean and sustainable energy.

scholarly journals An emerging Janus MoSeTe material for potential applications in optoelectronic devices

2019 ◽  
Vol 7 (39) ◽  
pp. 12312-12320 ◽  
Author(s):  
Xiaoyong Yang ◽  
Deobrat Singh ◽  
Zhitong Xu ◽  
Ziwei Wang ◽  
Rajeev Ahuja
Keyword(s):  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
Chemical Properties ◽  
Detailed Comparison ◽  
Physical And Chemical Properties ◽  
First Principles Calculations ◽  
Potential Applications ◽  
Metal Dichalcogenides ◽  
Physical And Chemical ◽  
And Chemical Properties

Motivated by the extraordinary physical and chemical properties of Janus transition-metal dichalcogenides (TMDs) due to the change of the crystal field originating from their asymmetry structures, the electronic and optical properties of the MoSeTe monolayer in 2H and 1T phases are systematically studied by first-principles calculations, and a detailed comparison with the parental MoSe2 and MoTe2 monolayer is made.

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.

scholarly journals Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

2019 ◽  
Vol 9 (5) ◽  
pp. 964 ◽  
Author(s):  
Haopeng Zhang ◽  
Wenbin Liu ◽  
Tingting Lin ◽  
Wenhong Wang ◽  
Guodong Liu
Keyword(s):  
Magnetic Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
First Principles ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Atomic Radius ◽  
Tetragonal Distortion ◽  
Stable Phase ◽  
First Principles Calculations

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

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