Ab-initio calculations of structural, electronic, and optical properties of Zn3(VO4)2

摘要

The structural,electronic,and optical properties of Zn3(VO4)2 are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT).Various approaches are adopted to treat the exchange and correlation potential energy such as generalized gradient approximation (GGA),GGA+U,and the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential.The calculated band gap of 3.424 eV by TB-mBJ is found to be close to the experimental result (3.3 eV).The optical anisotropy is analyzed through optical constants,such as dielectric function and absorption coefficient along parallel and perpendicular crystal orientations.The absorption coefficient reveals high absorption (1.5 × 106 cm-1) of photons in the ultraviolet region.