Parameters synergism in the preparation of TiN(100) transition layer with high structural integrity on Si(100): First‐principles calculations and experimental investigations

2021 ◽  
Author(s):  
Yang Wang ◽  
Weihua Wang ◽  
Guoyang Shu ◽  
Shishu Fang ◽  
Bing Dai ◽  
...  
Keyword(s):  
First Principles ◽  
Transition Layer ◽  
Structural Integrity ◽  
Experimental Investigations ◽  
First Principles Calculations

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 Ti-5Al-5Mo-5V-3Cr and similar Mo equivalent alloys: First principles calculations and experimental investigations

2017 ◽  
Vol 15 (1) ◽  
pp. 21-26 ◽  
Author(s):  
Premkumar Manda ◽  
Ashish Pathak ◽  
A. Mukhopadhyay ◽  
Uday Chakkingal ◽  
A.K. Singh
Keyword(s):  
First Principles ◽  
Experimental Investigations ◽  
First Principles Calculations

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.

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

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