论文标题
二维锡一氧化碳中的空缺和掺杂剂：一项从头算研究
Vacancies and dopants in two-dimensional tin monoxide: An ab initio study
论文作者
论文摘要
分层锡一氧化碳（SNO）提供了令人兴奋的二维（2D）半导体系统，具有下一代电子和光催化应用的技术潜力。这项研究结合了第一原理模拟和应变场分析，研究了单层SNO中氧（O）空缺的结构动力学及其通过互补的轻质掺杂剂的功能化，即C，SI，SI，N，N，P，S，S，F，C，Cl，Cl，H $ _ $ _ {2} $ {2} $。我们的结果表明，在富含SN的生长条件下，O空位是具有与石墨烯空位相当的活性扩散特性的主要天然缺陷。根据替代物种的选择及其在材料中的集中度，在掺杂的SNO系统中揭示了$ n $ n $/$ p $ -p $ - 型倾向，减少工作功能和单层金属化的大量机会。发现N和F的掺杂剂表现出与宿主晶格的优势机械兼容性，F尤其有可能参与替代，并导致具有较高露天稳定性的变性掺杂相。此处报道的结果表明，在富裕条件下，在SN的条件下填充O空缺后的增长后填充了一个可行的掺杂2D锡一氧化碳的通道，从而开辟了用于利用缺陷工程的SNO纳米结构的新途径。
Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations and strain field analysis, this study investigates the structural dynamics of oxygen (O) vacancies in monolayer SnO and their functionalization by complementary lightweight dopants, namely C, Si, N, P, S, F, Cl, H and H$_{2}$. Our results show that O vacancies are the dominant native defect under Sn-rich growth conditions with active diffusion characteristics that are comparable to that of graphene vacancies. Depending on the choice of substitutional species and its concentration within the material, significant opportunities are revealed in the doped-SnO system for facilitating $n$/$p$-type tendencies, work function reduction, and metallization of the monolayer. N and F dopants are found to demonstrate superior mechanical compatibility with the host lattice, with F being especially likely to take part in substitution and lead to degenerately doped phases with high open-air stability. The findings reported here suggest that post-growth filling of O vacancies in Sn-rich conditions presents a viable channel for doping 2D tin monoxide, opening up new avenues in harnessing defect-engineered SnO nanostructures for emergent technologies.
