We investigated the possibility of superconductivity in monolayer hexagonal boron nitride (h-BN) doped using group-1 (Li, Na, K) and group-2 (Be, Mg, Ca, Sr, Ba) atoms via ab initio calculations. Consequently, we reveal that Sr- and Ba-doped monolayer hexagonal boron nitride (h-BN) and Ca-doped monolayer h-BN with 3.5% tensile strain are energetically stable and become superconductors with superconducting transition temperature (Tc) values of 5.83, 1.53, and 10.7 K, respectively, which are considerably higher than those of Ca-, Sr-, and Ba-doped graphene. In addition, the momentum-resolved electron-phonon coupling (EPC) constant shows that the scattering among intrinsic π*electrons around the Γ point dominates Tc. The scattering process is mediated by the low-energy vibration of the adsorbate. Moreover, compared with graphene, the stronger adsorbate-substrate interaction and lower symmetry in h-BN are critical for enhancing EPC in doped h-BN.

中文翻译：

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碱土金属（Ca、Sr、Ba）掺杂单层 h-BN 超导性的理论预测


我们通过从头计算研究了使用第 1 族（Li、Na、K）和第 2 族（Be、Mg、Ca、Sr、Ba）原子掺杂的单层六方氮化硼（h-BN）中超导的可能性。因此，我们发现拉伸应变为 3.5% 的 Sr 和 Ba 掺杂单层六方氮化硼 (h-BN) 和 Ca 掺杂单层 h-BN 是能量稳定的，并且成为超导转变温度 (Tc) 值为 5.83 的超导体，分别为 1.53 和 10.7 K，远高于 Ca、Sr 和 Ba 掺杂石墨烯的值。此外，动量分辨电子声子耦合（EPC）常数表明，围绕 Γ 点的本征 π* 电子之间的散射在 Tc 中占主导地位。散射过程是由吸附物的低能振动介导的。此外，与石墨烯相比，h-BN 更强的吸附质-基质相互作用和更低的对称性对于增强掺杂 h-BN 的 EPC 至关重要。