Microscopic mechanism of adatom diffusion on stepped SiC surfaces revealed by first-principles calculations

2021 ◽  
pp. 149927
Author(s):  
Kaori Seino ◽  
Atsushi Oshiyama
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Microscopic Mechanism ◽  
Adatom Diffusion

Theory of Hydrogen Interactions with Amorphous Silicon

1999 ◽  
Vol 557 ◽  
Author(s):  
Chris G. Van De Walle ◽  
Blair Tuttle
Keyword(s):  
Amorphous Silicon ◽  
First Principles ◽  
Molecular Hydrogen ◽  
Hydrogen Exchange ◽  
Defect Formation ◽  
Exchange Process ◽  
Current Understanding ◽  
First Principles Calculations ◽  
Microscopic Mechanism ◽  
Enhanced Stability

AbstractWe present an overview of recent results for hydrogen interactions with amorphous silicon (a-Si), based on first- principles calculations. We review the current understanding regarding molecular hydrogen, and show that H2 molecules are far less inert than previously assumed. We then discuss results for motion of hydrogen through the material, as relating to diffusion and defect formation. We present a microscopic mechanism for hydrogen-hydrogen exchange, and examine the metastable ≠ SiH2 complex formed during the exchange process. We also discuss the enhanced stability of Si-D compared to Si-H bonds, which may provide a means of suppressing light-induced defect generation.

scholarly journals Electric-field noise from carbon-adatom diffusion on a Au(110) surface: First-principles calculations and experiments

2017 ◽  
Vol 95 (3) ◽  
Author(s):  
E. Kim ◽  
A. Safavi-Naini ◽  
D. A. Hite ◽  
K. S. McKay ◽  
D. P. Pappas ◽  
...  
Keyword(s):  
Electric Field ◽  
First Principles ◽  
First Principles Calculations ◽  
Adatom Diffusion ◽  
Field Noise

scholarly journals Hydrogen adsorption mechanism of MOF-74 metal–organic frameworks: an insight from first principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 43940-43949
Author(s):  
Trang Nguyen-Thuy ◽  
Phong Le-Hoang ◽  
Nam Hoang Vu ◽  
Thong Nguyen-Minh Le ◽  
Tan Le Hoang Doan ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Dft Method ◽  
First Principles Calculations ◽  
Microscopic Mechanism ◽  
Functional Theory ◽  
Metal Organic

The microscopic mechanism of the H2 adsorption of two Mg-MOF-74 isoreticular frameworks, one with a benzenedicarboxylate linker and the other with a dihydroxyfumarate linker, were studied on the basis of density functional theory (DFT) method.

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