ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF Mg AND Al DOPED ZnO USING (TB-mBJ) MODIFIED BECKE JOHNSON POTENTIAL STUDY

摘要

The electronic structure and ground state properties of SC16-ZnO, Zn_7Mg_1O_8 and Zn_7Al_1O_8 were studied usingWien2k code. The doping effect of magnesium and aluminium on band structure of Zinc Oxide reveals that the profilesare identical, however slightly shifted due to band broadening. Using super cell approach the electronic and opticalproperties are also studied for Zn_7Al_1O_8 and Zn_7Mg_1O_8. The calculated parameters like onset of critical point or thresholdvalue, fundamental band gap and dielectric functions are reported for SC16-ZnO, Zn_7Mg_1O_8 and Zn_7Al_1O_8.