First principles investigation of interaction between impurity atom (Si, Ge, Sn) and carbon atom in diamond-like carbon system
- First principles investigation of interaction between impurity atom (Si, Ge, Sn) and carbon atom in diamond-like carbon system
- 리샤오웨이; Aiying Wang; 이광렬
- Firstprinciples calculation; Diamond-like carbon; Impurity; Bonding
- Issue Date
- Thin solid films
- VOL 520, NO 19, 6064-6067
- The interactionbetweenimpurityatom (Si, Ge, and Sn) and carbon atom in diamond-like carbon (DLC) system was investigated by the firstprinciples simulation method based on the density functional theory. The tetrahedral configuration was selected as the calculation model for simplicity. When the bond angle varied in a range of 90°–130° from the equivalent state of 109.471°, the distortion energy and the electronic structures including charge density of the highest occupied molecular orbital (HOMO) and partial density of state (PDOS) in the different systems were calculated. The results showed that the addition of Si, Ge and Sn atom into amorphous carbon matrix significantly decreased the distortion energy of the system as the bond angles deviated from the equilibrium one. Further studies of the HOMO and PDOS indicated that the weak covalent bond between Si(Ge, Sn) and C atoms was formed with the decreased strength and directionality, which were influenced by the electronegative difference. These results implied that the electron transfer behavior at the junction of carbon nano-devices could be tailored by the impurity element, and the compressive stress in DLC films could be reduced by the incorporation of Si, Ge and Sn because of the formation of weaker covalent bonds.
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