Abstract
The density functional theory (DFT) with generalized gradient approximation (GGA) for exchange correlation potential as incorporated within SIESTA code is used to investigate the structural distortions and energy bands of AgxAs2 – xS3 (x = 0–2). The lattice parameters and cell volume change asymmetrically with an increase in Ag concentration due to asymmetric changes in electrostatic and strain field interactions. The optimized lattice geometry of As2S3, Ag1As1S3, and Ag2S3 is monoclinic, whereas for other configurations, it becomes triclinic. Unlike Ag2S3, the layering is not found in the structure of Ag2S3. The mobility gap decreases and then increases with an increase in Ag concentration. The minimum value of mobility gap is 0.04 eV for the configuration Ag1As1S3. The partial density of states (PDOS) of d orbital electrons significantly enhances with an increase in Ag concentration, and the structural changes in PDOS of s, p, and d orbital electrons suggest the weak and strong p–d hybridizations in valence and conduction bands, respectively. The reduction in the mobility gap suggests that Ag‐doped As2S3 is more conducting than As2S3 as observed experimentally.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.