DFT based investigations of BAWO4: Electronic and optical properties

Abstract

Barium tungstate (BaWO4) has fascinating applications in the area of laser technology, solar cell, super capacitor, electronic devices and in photoluminescence. Electronic and optical behavior of BaWO4 is the reasons behind all of these fascinating applications. This research work provides the evaluation of electronic and optical properties of BaWO4 at the optimized cut-off energy value of 1200 eV by the implementation of Density Functional Theory (DFT) within the framework of CASTEP in Material STUDIO. The direct band gap and diamagnetic behavior of semiconductor BaWO4 have been evaluate by band structure, PDOS and TDOS calculation. O 2p of V.B and W, Ba 5d of C.B are the occupied electronic states of BaWO4. The highest band gap value of BaWO4 corresponds to highest loss function and smallest value of dielectric constant. Absorption spectrum exhibits that BaWO4 is an excellent UV absorber so it suitable for the formation of sensor, filter and for transparent conducting film for window layers on solar cell, solar control, and warming coatings. High refractive index value of BaWO4 makes it useful for detector for dark matter and for scintillators.