Study Electronic And Mechanical Properties Of Carbon, Silicon, And Hypothetical (Sic) In Diamond Structure Using Generalized Gradient Approximation (Gga) Density Functional Theory (Dft).

Abstract

The principles calculations based on Density functional theory (DFT) is adopt of the generalized gradient approximation (GGA). It has studied electronic, mechanical properties lattice constant, cohesive Energy, density of state, bulk modulus, partial density, electronic state density and band structure including diamond structure of C, SI, and Hypothetical (SIC). This study aimed to investigated of the behavior of atoms carbon and silicon in diamond structure using (GGA) density functional theory, study Ground state structure of silicon-carbon (SIC) with diamond structure. The result of GGA calculation is obviously through the electronic properties of carbon, silicon and Hypothetical (SIC) in diamond structure it shows that they correspond with the existing experimental values distribution of crystal band gap and partial density of states. From the results of mechanical properties we can know that they are materials. Though the hardness and stiffness of Silicon- Carbon is lower than diamond, it is superior to the materials of Silicon as a good semiconductor materials.