scholarly journals 1403 Quantum chemical molecular dynamics study of effect of defects and strain on band gap of HfO_2 films

2005 ◽  
Vol 2005.18 (0) ◽  
pp. 259-260
Author(s):  
Yuta ITO ◽  
Ken SUZUKI ◽  
Hideo MIURA
Keyword(s):  
Molecular Dynamics ◽  
Band Gap ◽  
Quantum Chemical ◽  
Quantum Chemical Molecular Dynamics

Influence of Oxygen Vacancies and Strain on Electronic Reliability of SiO2-x Films

2005 ◽  
Vol 864 ◽  
Author(s):  
Ken Suzuki ◽  
Yuta Ito ◽  
Hideo Miura ◽  
Tetsuo Shoji
Keyword(s):  
Molecular Dynamics ◽  
Band Gap ◽  
Quantum Chemical ◽  
Tensile Strain ◽  
Oxygen Vacancies ◽  
Structural Characteristics ◽  
Silicon Monoxide ◽  
Large Change ◽  
Dynamics Analysis ◽  
Quantum Chemical Molecular Dynamics

AbstractWe performed a quantum chemical molecular dynamics analysis for SiO2-x structure under strain to make clear the effect of the strain and intrinsic defects on both electronic and structural characteristics of SiO2-x. The SiO2-x showed a large change of the structure during the simulation. This is mainly because that the Si-O bonds near an oxygen vacancy were broken and a free silicon monoxide molecule was generated in the SiO2-x structure. The magnitude of the band gap of the SiO2-x decreased drastically due to the formation of the free monoxide. In addition, the band gap decreased further under large tensile strain of about 10%. We can conclude therefore, that both the existence of oxygen vacancies and tensile strain in SiO2-x films deteriorate the electronic reliability of the oxide film seriously.

Quantum Chemical Molecular Dynamics Study of the Water–Gas Shift Reaction on a Pd/MgO(100) Catalyst Surface

2013 ◽  
Vol 117 (10) ◽  
pp. 5051-5066 ◽  
Author(s):  
Farouq Ahmed ◽  
Ryuji Miura ◽  
Nozomu Hatakeyama ◽  
Hiromitsu Takaba ◽  
Akira Miyamoto ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Catalyst Surface ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas ◽  
Quantum Chemical Molecular Dynamics

Quantum Chemical Molecular Dynamics Simulation of the Plasma Etching Processes

2003 ◽  
Vol 42 (Part 1, No. 4B) ◽  
pp. 1859-1864 ◽  
Author(s):  
Katsumi Sasata ◽  
Toshiyuki Yokosuka ◽  
Hitoshi Kurokawa ◽  
Seiichi Takami ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Plasma Etching ◽  
Quantum Chemical ◽  
Dynamics Simulation ◽  
Quantum Chemical Molecular Dynamics
Sign in / Sign up

Export Citation Format

Share Document