Abstract The influence of various dopants such as (Sn, Sb, Te, Pb, Ti, V, Cr, Mn, Co, and Ni) on the electronic and magnetic properties of asymmetric washboard (aW) phase bismuthene was explored by using density functional theory (DFT). The results indicate the formation of a chemical bond between the dopants and Bi atoms, due to the large binding energies and strong orbital hybridization. According to the total density states (TDOS) results by PBE and PBE + HSE method, we noted that bismuthene was transferred from semiconductor to be metallic, expect for the Sb-doped bismuthene (Sb-Bi) owns a small value of bandgap. , The bandgap of Sb-Bi was increased to be 0.28 eV and the Cr-doped system was changed to semiconductor by considering the interaction of spin–orbit couplings (SOC). Moreover, our results also specified that V-, Cr-, Mn-doped aW-phase bismuthene appeared in various magnetic characteristics, which was mainly contributed by the d-orbital of dopant. Moreover, our results indicate that Cr-doped system presents anti-ferromagnetic (AFM) order, but V- and Mn-doped systems appear ferromagnetic (FM) state. These results also endorse that the electronic structures and magnetic characteristics of aW-phase bismuthene can be efficiently modified by doping.

中文翻译：

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掺杂剂对对称搓板相铋电子和磁性能的影响：DFT 研究

摘要 利用密度泛函研究了（Sn、Sb、Te、Pb、Ti、V、Cr、Mn、Co 和 Ni）等各种掺杂剂对不对称搓板 (aW) 相铋电子和磁性能的影响。理论（DFT）。结果表明，由于大的结合能和强的轨道杂化，掺杂剂和 Bi 原子之间形成了化学键。根据 PBE 和 PBE + HSE 方法的总密度态 (TDOS) 结果，我们注意到铋从半导体转移到金属，除了 Sb 掺杂的铋 (Sb-Bi) 具有较小的带隙值。, 考虑到自旋轨道耦合 (SOC) 的相互作用，Sb-Bi 的带隙增加到 0.28 eV，Cr 掺杂系统变为半导体。此外，我们的结果还指定了 V-、Cr-、Mn掺杂的aW相铋具有多种磁特性，主要由掺杂剂的d轨道贡献。此外，我们的结果表明，Cr 掺杂系统呈现反铁磁 (AFM) 顺序，但 V 和 Mn 掺杂系统出现铁磁 (FM) 状态。这些结果也证实了可以通过掺杂有效地改变 W 相铋的电子结构和磁特性。