Scholarlink

<p>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 + <i>U</i> 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.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

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

  • 期刊论文

  • 发表日期：

    2025年6月26日

查看全文
  • Yanfang Zhao,
  • Hao Yuan,
  • Yuanbin Xiao,
  • Wei Ding,
  • Jian Lv,
  • Ping Yang

摘要

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.