A DFT Study of Optoelectronic and Photo-catalytic Properties in 2D Copper and Silver Halides Through Strain Engineering
Huda A. Alburaih,
M. Zia ur Rehman,
M. Usman Saeed
et al.
Abstract:The results show that all the studied semiconductors have
indirect bandgap while under the strain of (−8% to +8%), the bandgap has changed differently.
Projected density of states revealed that CBM and VBM are mainly contributed by p-orbital and
d-orbital of Cu-atom respectively in the case of all Copper halides (CuCl, CuBr, and CuI). Similarly,
in the case of Silver halides (AgCl, AgBr, and AgI) CBM and VBM are mainly contributed by p-
orbital and d-orbital of Ag-atom r… Show more
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