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DFT Study on Structural, Electronic and Optical Properties of Ag-Doped SrTiO3 Perovskite for Optoelectronic Applications
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This study addresses the first-principles analysis using generalized
gradient approximation (GGA), which is pillared on density functional
theory (DFT), to find the effects of silver (Ag) doping on SrTiO3
structurally, electronically and optical properties. As Ag doping into
SrTiO3, we see a small decrease in the volume of unit cell. Moreover,
Ag-doping adds new states in SrTiO3 at Brillouin zone symmetry points,
transferring host material’s indirect band gap to a direct band gap. Ag
doping in SrTiO3 results in the transfer density of states to smaller
energies and increase in interaction among Ag atom and its surrounding
atoms. Moreover, at the conduction band, the partial density of states
(PDOS) of SrTiO3 changes generally. As a result, we conclude that Ag
doping has an effect on the electronic band structure of SrTiO3. SrTiO3
doping with Ag has improved optical properties and its ability of
converting to direct band gap results it in a perfect choice for
optoelectronic applications.
Title: DFT Study on Structural, Electronic and Optical Properties of Ag-Doped SrTiO3 Perovskite for Optoelectronic Applications
Description:
This study addresses the first-principles analysis using generalized
gradient approximation (GGA), which is pillared on density functional
theory (DFT), to find the effects of silver (Ag) doping on SrTiO3
structurally, electronically and optical properties.
As Ag doping into
SrTiO3, we see a small decrease in the volume of unit cell.
Moreover,
Ag-doping adds new states in SrTiO3 at Brillouin zone symmetry points,
transferring host material’s indirect band gap to a direct band gap.
Ag
doping in SrTiO3 results in the transfer density of states to smaller
energies and increase in interaction among Ag atom and its surrounding
atoms.
Moreover, at the conduction band, the partial density of states
(PDOS) of SrTiO3 changes generally.
As a result, we conclude that Ag
doping has an effect on the electronic band structure of SrTiO3.
SrTiO3
doping with Ag has improved optical properties and its ability of
converting to direct band gap results it in a perfect choice for
optoelectronic applications.
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