应变对钴基配位纳米片电子性质的影响
Strain Effects on Electronic Properties of Cobalt-Based Coordination Nanosheets
AI总结：
本文通过第一性原理计算与紧束缚模型研究CoBHT配位纳米片，揭示HDS/LDS的金属与半导体行为、SOC带隙及Berry曲率驱动的反常Hall效应，并证明应变和空穴掺杂可调控其电磁性质。
摘要：
我们利用第一性原理计算，从理论上研究了应变对钴基苯六硫醇（CoBHT）配位纳米片电子性质的影响。研究考察了两种不同的晶体结构：高密度结构（HDS）和低密度结构（LDS）。结果表明，HDS表现为金属，而LDS表现出半导体特性。自旋极化电子能带结构突显了Kagome晶格能带结构的存在，而计入自旋-轨道耦合（SOC）会在高对称K点导致带隙打开。此外，我们构建了紧束缚模型以研究CoBHT的拓扑性质，证明了由内禀Berry曲率驱动的反常Hall电导率。还研究了单轴应变对CoBHT电子和磁性质的影响。应变会引起磁矩和态密度的显著改变，尤其是在HDS中。在空穴掺杂条件下，反常Hall电导率得到增强，这表明应变可用于为特定应用调控CoBHT的电子性质。我们的发现强调了CoBHT纳米片通过应变工程实现性质可调，并用于下一代电子、光电子和催化器件的潜力。
英文摘要：
We theoretically study the strain effects on the electronic properties of cobalt-based benzenehexathiol (CoBHT) coordination nanosheets using first-principles calculations. Two distinct crystal structures, high-density structure (HDS) and low-density structure (LDS), are explored. Our results reveal that HDS behaves as a metal, while LDS exhibits semiconducting. Spin-polarized electronic band structures highlight the presence of energy band structures of Kagome lattice, and the inclusion of spin-orbit coupling (SOC) results in band gap openings at high-symmetric K points. Furthermore, we construct the tight-binding model to investigate the topological properties of CoBHT, demonstrating anomalous Hall conductivity driven by the intrinsic Berry curvature. The impact of uniaxial strain on the electronic and magnetic properties of CoBHT is also studied. Strain induces significant modifications in magnetic moments and density of states, particularly in the HDS. Anomalous Hall conductivity is enhanced under hole-doping conditions, suggesting that strain can be used to tailor the electronic properties of CoBHT for specific applications. Our findings underscore the potential of CoBHT nanosheets for use in next-generation electronic, optoelectronic, and catalytic devices with tunable properties through strain engineering.
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