3 years ago

Functionalization of Silicon Surface by Thiadiazole Molecule : a DFT Study.

Cagil Kaderoglu

The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of Thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been choosen to give the molecule sufficient space to relax into the its most favorable position. A total of ten bonding model including [2+2] and [4+2] cycloaddition mechanisms for four structural isomers of Thiadiazole molecule have been discussed in these calculations. The most stable bonding configuration for each of the four isomers on the clean silicon surface has been determined by performing total energy calculations. Electronic structures of the stable surfaces have been investigated by plotting the energy band diagrams. Charge densities have been plotted to determine the origin of the surface states appeared in the fundamental band gap of silicon. Finally, partial density of states (PDOS) have been plotted to see the contributions from s- and p-orbitals.

Publisher URL: http://arxiv.org/abs/1801.07056

DOI: arXiv:1801.07056v1

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