Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
Sign Up to like & getrecommendations! Published in 2018 at "Scientific Data"
DOI: 10.1038/sdata.2018.82
Abstract: We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke Johnson potential (MBJ). This data is distributed… read more here.
Keywords: mbj; dielectric functions; computational screening; screening high ... See more keywords
Analytical Model for Determination of Size-Distribution of Colloidal Silver Nanoparticles from Surface Plasmon Resonance Wavelength and Dielectric Functions
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DOI: 10.3390/nano12193474
Abstract: In this work it is shown that the size of silver nanoparticles in a colloidal solution can be determined only from the wavelength of the surface plasmon resonance and material and medium dielectric functions. The… read more here.
Keywords: size; silver nanoparticles; size distribution; dielectric functions ... See more keywords
First-principles study of the dielectric functions of carbon nanotubes with adsorbed water
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DOI: 10.7567/apex.10.045101
Abstract: A recent study demonstrated adsorption of water molecules on the surfaces of carbon nanotubes (CNTs). Importantly, it was reported that the peak positions in the absorption and photoluminescence spectra of the CNTs were shifted to… read more here.
Keywords: water; carbon nanotubes; water molecules; adsorbed water ... See more keywords