Effects of inter-tube coupling on the electro-optical properties of silicon carbide nanotube bundles studied by density functional theory

2015 ◽  
Vol 47 ◽  
pp. 512-517 ◽  
Author(s):  
Somayeh Behzad
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Nanotube Bundles ◽  
Silicon Carbide Nanotube

Different roles of carbon and silicon vacancies in silicon carbide bulks and nanowires

2017 ◽  
Vol 31 (23) ◽  
pp. 1750173 ◽  
Author(s):  
Shu-Long Li ◽  
Ya-Lin Li ◽  
Yan-Jing Li ◽  
Pei Gong ◽  
Xiao-Yong Fang
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Optical Properties ◽  
Density Functional ◽  
Ultraviolet Region ◽  
Contrast Effects ◽  
Functional Theory ◽  
Pure Silicon ◽  
Energy Gaps ◽  
Calculation Results

We investigated the effects of carbon and silicon vacancies on the electronic structure and optical properties of pure silicon carbide (SiC) bulks and nanowires (NWs) based on density functional theory in CASTEP module. Calculation results showed that vacancies only slightly influenced structure and stability, particularly those of NWs. By contrast, effects on electronic function and optical properties were more notable. We found that the energy gaps of SiC bulks and NWs decreased with increased vacancies redistributing the electron density, which critically contributed to the formation of C–C and Si–Si bonds. The dielectric loss of SiC bulks and NWs in the ultraviolet region was primarily attributed to conductivity, whereas the loss in this region was due to the polarization of dangling bonds.

scholarly journals Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Abdur Rauf ◽  
Muhammad Adil ◽  
Shabeer Ahmad Mian ◽  
Gul Rahman ◽  
Ejaz Ahmed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Water Splitting ◽  
Density Functional ◽  
Formation Energy ◽  
Visible Region ◽  
Photoelectrochemical Water Splitting ◽  
Theory Approach ◽  
Functional Theory

AbstractHematite (Fe2O3) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties.

scholarly journals Structural, elastic, vibrational, electronic and optical properties of SmFeO3 using density functional theory

2021 ◽  
pp. 413061
Author(s):  
Shahran Ahmed ◽  
Sadiq Shahriyar Nishat ◽  
Alamgir Kabir ◽  
A.K.M. Sarwar Hossain Faysal ◽  
Tarique Hasan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties
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