First Principles Study on The Electro-Mechanical Properties of Silicon Carbide (Sic) As an Anode for Battery Applications

First principles study on the electro-mechanical properties of Silicon Carbide (SiC) as an anode for battery application is achieved by performing electronic structure calculations and ab-initio molecular dynamic simulations within the framework of density functional theory run on quantum espresso package. The Silicon Carbide material under study is found to be a semiconductor material with an indirect bandgap of about 2.895 eV implying it has good electronic conductivity. Also, Silicon Carbide has fairly high elasticity value of 503.87 Pa, yield stress value of 11.333 N/m2 and is observed to have large modulus of resilience than modulus of toughness, hence is found to be ductile. Thus, the properties under study are important when the material is to be fabricated /alloyed under controlled techniques by pressing, forging or rolling into a given flat/rod-like design as an anode for battery application.