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Konu "Electronic structure" için listeleme

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A comprehensive study on electronic structure and optical properties of carbon nanotubes with doped B, Al, Ga, Si, Ge, N, P and As and different diameters

Muz, İskender (Elsevier, 2019-09-25)

Density functional theory (DFT) is used for investigating the electronic structure and optical properties carbon nanotubes (CNTs) with doped B, Al, Ga, Si, Ge, N, P and As and different diameters. Our results show that the ...
Analysis of the geometrical properties and electronic structure of arsenide doped boron clusters: Ab-initio approach

Muz, İskender (Elsevier, 2018-04-01)

Density functional theory (DFT) and coupled-cluster (CCSD(T)) theory have been applied to investigate the geometric, growth pattern, bonding, stability, dissociation, adsorption and electronic properties of arsenide doped ...
CsSe bileşiğinin yarımetalik özelliklerinin yoğunluk fonksiyonel teorisi ile incelenmesi

Karaca, Mustafa; Kervan, Selçuk (Nevşehir Hacı Bektaş Veli Üniversitesi, 2015-06)

Bu tez çalışmasında, CsCl tipi, NaCl tipi, ZnS tipi, NiAs tipi ve Wurtzite yapılar için CsSe bileşiğinin yapısal, manyetik ve yarı-metalik özelliklerini araştırmak için yoğunluk fonksiyonel teorisine dayalı tam-potansiyel ...
Electronic transport and non-linear optical properties of Hexathiopentacene (HTP) nanorings: A DFT study

Muz, İskender (Springer, 2020-02-21)

The electronic structure and structural and optoelectronic properties of hexathiopentacene (HTP) nanorings have been carried out by density functional theory (DFT) and time-dependent DFT (TD-DFT). Herein, the binding energy ...
Enhancement of electronic, photophysical and optical properties of 5,5′-Dibromo-2,2′-bithiophene molecule: new aspect to molecular design

Muz, İskender (Elsevier, 2019-06)

The aims of this study were to enhance electronic, photophysical and optical properties of molecular semiconductors. For this purpose, the isomers of the B-doped molecule (5,5′-Dibromo-2,2′-bithiophene) have been investigated ...
Structural and electronic properties of B6-nCnHn (n=0-6) series upon the substitution of boron atoms by the CH groups: A density functional theory study

Muz, İskender (DergiPark, 2019-06-01)

In this study, the structural and energetic properties of B6-nCnHn (n=0-6) series were investigated using Density Functional Theory (DFT) approach. Adiabatic ionization potential (AIP), vertical ionization potential (VIP), ...