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

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. Electrica...