scholarly journals Formation of intrinsic and silicon defects in MoO3 under varied oxygen partial pressure and temperature conditions: an ab initio DFT investigation

RSC Advances ◽  
2017 ◽  
Vol 7 (85) ◽  
pp. 53810-53821 ◽  
Author(s):  
D. S. Lambert ◽  
S. T. Murphy ◽  
A. Lennon ◽  
P. A. Burr
Keyword(s):  
Oxygen Partial Pressure ◽  
Partial Pressure ◽  
Ab Initio ◽  
Intrinsic Defect ◽  
Preparation Conditions ◽  
Photovoltaic Applications ◽  
Dft Simulations ◽  
Silicon Contamination ◽  
Silicon Defects ◽  
Ab Initio Dft

DFT simulations predict how varied MoO3 preparation conditions could change intrinsic defect concentrations and avoid silicon contamination in photovoltaic applications.

Preparation of BaRuO3 and BaIrO3 Films by Laser Ablation

2007 ◽  
Vol 336-338 ◽  
pp. 730-734 ◽  
Author(s):  
Hiroshi Masumoto ◽  
Akihiko Ito ◽  
Y. Kaneko ◽  
Takashi Goto
Keyword(s):  
Thin Films ◽  
Electrical Conductivity ◽  
Laser Ablation ◽  
Substrate Temperature ◽  
Oxygen Partial Pressure ◽  
Partial Pressure ◽  
Preparation Conditions ◽  
Structure Morphology ◽  
Metallic Conduction

BaRuO3(BRO) and BaIrO3(BIO) thin films were prepared by laser ablation, and the effects of preparation conditions on the structure, morphology and electrical conductivity were investigated. BRO thin films deposited at oxygen partial pressure (PO2) = 13 Pa and substrate temperature (Tsub) < 573 K were amorphous. At Tsub = 573 K, the rhombohedral BRO thin films with (110) orientation were obtained. BRO thin films prepared at Tsub = 773 K and PO2= 13 Pa exhibited the resistivity of 5x10-6 m and showed metallic conduction. BIO thin films deposited at PO2= 40 Pa and Tsub < 623 K were amorphous. Tsub > 623 K, the BIO thin films crystallized into a 6H structure were obtained. The resistivity of the BIO films at PO2= 40 Pa decreased from 1.4x10-2 to 4x10-4 m with decreasing Tsub from 1073 to 573 K.

Ab Initio DFT Simulations of Nanostructures

2012 ◽  
pp. 11-17
Author(s):  
Antonio Aliano ◽  
Giancarlo Cicero ◽  
Hossein Nili ◽  
Nicolas G. Green ◽  
Pablo García-Sánchez ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dft Simulations ◽  
Ab Initio Dft
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