In this chapter, we have shown how to use DFT for modelling material and finding their electronic structure. We have shown how to calculate the band diagram and expanded it to the calculation of transport. Hybrid material modelling has been shown in the context of VLSI interconnect. We also described the calculation methods for quantum capacitance of a hybrid G/Cu nanoribbon using DFT. Although in this chapter we have shown up to transport calculation and capacitance properties, DFT can be implemented to calculate other relevant properties of the material. This calculation methodology will help finding transport properties and quantum capacitance of emerging materials. The chapter can be a good starting point in advancing an understanding of electrical performances of other nanostructures for possible interconnect and device materials.

Chapter Contents:

• 4.1 Introduction
• 4.2 Density functional theory
• 4.3 Theory behind DFT
• 4.4 Implementation of DFT
• 4.5 Hybrid material modelling with DFT
• 4.6 Conclusion
• References

Inspec keywords: graphene; integrated circuit interconnections; density functional theory; copper; integrated circuit modelling; nanoribbons; electronic structure; VLSI

Other keywords: VLSI interconnect; transport properties; Cu; band diagram; quantum capacitance; electronic structure; transport calculation; electrical performances; capacitance properties; DFT; density functional theory; hybrid material modelling; device materials; hybrid graphene-copper nanoribbon

Subjects: Semiconductor integrated circuit design, layout, modelling and testing; Metallisation and interconnection technology; Fullerene, nanotube and related devices