Ab initio calculations of electronic properties of CdS, CdSe, CdTe nano sheets

The structural, electronic properties of CdS, CdSe, CdTe nano sheets were studied by employing an abinitio pseudo potential method and a linear response scheme, within the generalized gradient approximation. Thecalculated lattice constant, electronic band structure, partial and total density of states were determined in hexagonalstructure by using the Quantum-ESPRESSO ab initio simulation package based on pseudo potential method. Theresults show that CdS, CdSe,CdTe nano sheets are semiconductors and owing to their direct larg gap.

کلیدواژه ها:

Ab initio calculations ، Electronic structure ، Quantum-Espresso ، Nano sheet