Investigation of Structural, Electronic, and Optical Properties of CdAg₂GeSe₄ and HgAg₂GeSe₄ Amazing Photocatalyst Regarding with ZnAg₂GeSe₄ and a Comparative Study by DFT Functionals

Abstract

CdAg2GeSe4 and HgAg2GeSe4 have been designed by replacing the Zn atom by Cd and Hg atom of ZnAg2GeSe4 for computational studies through first principle methods. In the beginning, five DFT functionals, such as GGA with PBE, GGA with RPBE, GGA with PW91, GGA with WC, and GGA with PBEsol, were used to calculate the electronic band structure and structural geometry for ZnAg2GeSe4, CdAg2GeSe4, and HgAg2GeSe4, and bandgap is at 0.84 eV, 0.92 eV, 0.68 eV, 0.78 eV, and 0.69 eV, with PBE, GGA with RPBE, GGA with PW91, GGA with WC, and GGA with PBEsol, respectively for ZnAg2GeSe4. The optical properties were calculated, and make a comparative study among ZnAg2GeSe4, CdAg2GeSe4, and HgAg2GeSe4. Finally, GGA with PBE is the most acceptable method, and HgAg2GeSe4 shows higher absorption up to the convenience energy region of the photocatalyst.

Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg2SnS4 and ZnAg2Sn0.93Fe0.07S4 Photocatalyst Effort on Wastewater Treatment through the First Principle Study

“…Tere has been considerable theoretical, experimental, and synthetic research on the probable environmental and energy applications of stannite-type quarterly crystals such as BAg2CX4 (B � Zn, Cd, Pb, Fe, Mn, Hg; C � Si, Ge, Sn; X � S, Se, Te). [37][38][39]. Metal nanophotocatalysts are easily reusable due to their magnetic function and are strongly associated to organic pollutant mitigation.…”