Synergistically enhanced in Sm doped ZnO with multi-element for optoelectronic and spintronic applications: a first-principles GGA + U investigation

• Published in: Applied physics. A, Materials science & processing Vol. 131; no. 7
• Main Authors: Zhao, Yanfang, Yuan, Hao, Xiao, Yuanbin, Ding, Wei, Lv, Jian, Yang, Ping
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.07.2025; Springer Nature B.V
• Subjects: Carrier lifetime; Characterization and Evaluation of Materials; Charge transfer; Condensed Matter Physics; Dielectric properties; Doping; Electrons; First principles; Machines; Magnetic moments; Magnetic properties; Manufacturing; Materials science; Nanotechnology; Optical and Electronic Materials; Optical properties; Optoelectronics; Physics; Physics and Astronomy; Processes; Red shift; Structural stability; Surfaces and Interfaces; Thin Films; Zinc oxide; GGA; Opto-electromagnetic properties; First-principles; Sm-doped ZnO
• DOI: 10.1007/s00339-025-08676-8
• ISSN: 0947-8396

We investigate the structural stability, electronic, magnetic and optical properties of Sm-X (X = N, C, Li, Ag) co-doped ZnO by using first-principle GGA +  U calculations. The results show that the substitution-doped configuration is energetically favorable under O-rich growth conditions. Electrically, all acceptor dopants (N, C, Li, Ag) introduce localized hole carriers that form hole-mediated charge transfer complexes with Sm-4f electrons, which enhance the charge transfer ability of Sm atoms compared to Sm-mono-doped ZnO. This mechanism reduces the magnetic moment of Sm through partial f-electron migration but enhances the ionic bonding in the Sm-O pair. Optically, Sm-X co-doping can redshift the absorption edge of ZnO through the mid-gap state and enhance the visible light responsivity. The co-doping strategy greatly improves the dielectric properties. Among them, Sm-Ag co-doping achieves a static dielectric constant of 37, which greatly improves the carrier lifetime and has potential applications in photocatalysis.