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Table 1 Tight-binding parameters and Harrison’s dimensionless coefficients proposed in this work and compared with original values

From: Quantum conductance of silicon-doped carbon wire nanojunctions

 

Harrison TB parameters

Present TB parameters

α

C

Si

 

C

Si

 

ε s

−19.38

−14.79

 

−18.89

−13.5

 

ε p

−11.07

−7.59

 

−10.94

−8.38

 

β

C-C

Si-Si

Si-C

C-C

Si-Si

Si-C

η s,s,σ

−1.32

−1.32

−1.32

−0.93

−1.48

−1.11

η s,p,σ

1.42

1.42

1.42

0.94

1.19

0.95

η p,p,σ

2.22

2.22

2.22

1.03

1.18

0.99

η p,p,Π

−0.63

−0.63

−0.63

−0.59

−0.41

−0.62

β

C-C

Si-Si

Si-C

C-C

Si-Si

Si-C

h s,s,σ

−5.95

−2.08

−3.70

−4.19

−2.33

−3.11

h s,p,σ

6.40

2.24

3.98

4.23

1.87

2.66

h p,p,σ

10.01

3.50

6.22

4.64

1.86

2.77

h p,p,Π

−2.84

−0.99

−1.77

−2.66

−0.65

−1.74

β

C-C

Si-Si

Si-C

C-C

Si-Si

Si-C

d β

1.3

2.2

1.649

1.3

2.2

1.649

  1. The values of the tight-binding parameters, ε l n , α and h l , l , m n , n , β (in eV), and Harrison’s dimensionless coefficients, η l , l , m , as proposed in this work and compared with the original values by Harrison [67]. Please note that the distance-dependent h l , l , σ n , n , β parameters are computed for the appropriate interatomic spacings d β (in Å), tabulated below, and assumed after the works of Tongay et al. [29] and Bekaroglu et al. [69]. In order to keep table transparent indices, n and n for ε l n , α and h l , l , m n , n , β are omitted.

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