First principles calculation of effect of graphene coating on transmission coefficient of Cu thin film with low surface roughness

2019 ◽  
Vol 125 (6) ◽  
pp. 065305 ◽  
Author(s):  
Manareldeen Ahmed ◽  
Erping Li ◽  
Yongjian Li
Keyword(s):  
Thin Film ◽  
Surface Roughness ◽  
Transmission Coefficient ◽  
First Principles ◽  
First Principles Calculation ◽  
Graphene Coating ◽  
Cu Thin Film

scholarly journals First-Principles Calculation of Optoelectronic Properties of Antimony Sulfides Thin Film

2019 ◽  
pp. 1-10
Author(s):  
A. B. Suleiman ◽  
A. S. Gidado ◽  
Abdullahi Lawal
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Optical Properties ◽  
Solar Cell ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Full Potential ◽  
Absorbing Layer ◽  
Optical Behavior

Antimony sulfide (Sb2S3) thin film have received great interests as an absorbing layer for solar cell technology. Electronic and optical properties of Sb2S3 thin films were studied by first principles approach. Highly accurate full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) as implemented in WIEN2k package. The simulated film is in the [001] direction using supercell method with a vacuum along z-direction so that slab and periodic images can be treated independently. The calculated values of indirect band gaps of Sb2S3 for various slabs were found to be 0.568, 0.596 and 0.609 eV for 1, 2 and 4 slabs respectively. This trend is consistent with the experimental work where the band gap reduced when the thickness increased. Optical properties comprising of real and imaginary parts of complex dielectric function, absorption coefficient, refractive index was also investigated to understand the optical behavior of Sb2S3 thin films. From analysis of optical properties, it is clearly shown that Sb2S3 thin films have good optical absorption in the visible light and ultraviolet wavelengths, it is anticipated that these films can be used as an absorbing layer for solar cell and optoelectronic devices.

First Principles Analysis of Ultra-Thin Silicon Films with Dimer Structures

2011 ◽  
Vol 1370 ◽  
Author(s):  
Eiji Kamiyama ◽  
Koji Sueoka
Keyword(s):  
Thin Film ◽  
First Principles ◽  
Silicon On Insulator ◽  
First Principles Calculation ◽  
Self Energy ◽  
Plate Models ◽  
Bulk Model ◽  
Si Films ◽  
The Impact ◽  
Si Thin Film

ABSTRACTThe impact of dimer formations at the surfaces of the internal atoms of silicon (Si) thin film was evaluated by examining silicon-on-insulator (SOI) and plate models. In the SOI models, a dimer formation was modeled at one side of the Si thin film. The plate models had two dimers at each surface, which had been considered as a Si bulk model in previous studies. First principles calculation showed that the deviations of Si atoms from the first to fourth layers of the SOI models did not differ remarkably from those of the plate models. The internal atoms deeper than the fifth layer showed near-zero deviation in some of the SOI models and had evident non-zero deviation in the other SOI models. All the SOI and plate models showed lower Si atom self-energy than in the Si bulk. The layer-to-layer distance of internal atoms in the films became longer than that of atoms in Si bulk. These results indicated that (i) Si films with dimer surfaces are relaxed by deviations in the whole film, and (ii) even the thick plate model with 32 layers dose not reveal the nature of Si bulk.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation
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