Observation and first-principles calculation of buried wurtzite phases in zinc-blende CdTe thin films

2000 ◽  
Vol 77 (10) ◽  
pp. 1461-1463 ◽  
Author(s):  
Y. Yan ◽  
M. M. Al-Jassim ◽  
K. M. Jones ◽  
S.-H. Wei ◽  
S. B. Zhang
Keyword(s):  
Thin Films ◽  
First Principles ◽  
First Principles Calculation ◽  
Zinc Blende ◽  
Cdte Thin Films

The stability of 3C-SiC(111) on Si(111) Thin Films: First-principles calculation

2021 ◽  
pp. 138318
Author(s):  
Eric K.K. Abavare ◽  
Bright Kwakye-Awuah ◽  
Oswald A. Nunoo ◽  
Peter Amoako-Yirenkyire ◽  
G. Gebreyesus ◽  
...  
Keyword(s):  
Thin Films ◽  
First Principles ◽  
First Principles Calculation ◽  
The Stability

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.

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