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Konu "TD-DFT" için listeleme

Toplam kayıt 4, listelenen: 1-4

3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene π-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations

Muz, İskender (Elsevier, 2020-01-09)

In this study, we have performed a thorough examination of density functional theory (DFT) and time-dependent (TD) DFT to investigate the structural and optoelectronic properties of 3d-transition metals (Cu, Fe, Mn, Ni, V ...
DFT and TD-DFT studies of new pentacene-based organic molecules as a donor material for bulk-heterojunction solar cells

Muz, İskender (Elsevier, 2020-04-13)

The performance of organic cells based on bulk heterojunctions (BHJs) has improved recently, but further improvements are necessary. In this work, we have carried out a thorough examination using density functional theory ...
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 ...