DFT modelling of Ag doped As2S3 configurations

Ab Initio Investigation of Electronic and Optical Properties of Cu‐Doped As2S3

“…It is found that the energy of unit cell is minimum while Cu is at c‐face center interstitial position, as found in Ag 0.25 As 2 S 3 . [ 19 ]…”

“…This is in agreement with n‐type conductivity observed in Cu‐doped As 2 S 3 by Ubale et al [ 8 ] The Ag 0.25 As 2 S 3 configuration with Ag atom at c‐face center interstitial site was also found as n‐type semiconductor. [ 19 ] However, both the substitutional configurations Cu 0.25 As 1.75 S 3 [ 27 ] and Ag 0.25 As 1.75 S 3 [ 28 ] were found as p‐type semiconductors.…”

“…The scissor correction is taken as 1 eV to calculate the optical constants of Cu 0.125 As 2 S 3 and Cu 0.25 As 2 S 3 configurations as for Ag 0.25 As 2 S 3 configuration. [ 19 ] Here, 1 eV is the difference in the calculated and experimental values of bandgap for As 2 S 3 .…”

“…These cutoff energies for As 2 S 3 and Ag 0.25 As 2 S 3 were 2.4 and 1.2 eV, respectively. [ 19 ] Thus, Cu 0.125 As 2 S 3 and Cu 0.25 As 2 S 3 configurations become conductive at lower energies than Ag 0.25 As 2 S 3 .…”

“…Recently, we used density functional theory (DFT) modeling of Ag‐doped As 2 S 3 configurations and investigated the electronic and optical properties. [ 19 ] It was found that while Ag is at c‐face center interstitial site, the Ag 0.25 As 2 S 3 configuration is most stable and it becomes n‐type semiconductor. The calculated optical properties were found in close agreement with the available experimental data.…”