论文标题
电子结构，电荷转移和电荷订单中的扭曲过渡金属二甲藻元化双层
Electronic structures, charge transfer and charge orders in twisted transition metal dichalcogenide bilayers
论文作者
论文摘要
已证明过渡金属二甲化合物（TMD）双层的Moire超级晶格被证明是寄主相关的电子状态，这是由于新兴Moire潜力和远距离库仑相互作用的相互作用引起的。在这里，我们从理论上研究了过渡金属二甲基化元素同种生物的Moire超级晶格中的结构弛豫和单粒子电子性能，并研究了MX和XM区域有效的蜂窝晶格中的基态收费顺序。从具有自由度层的大规模密度功能理论计算和连续模型，我们发现，外门控磁场会产生可调的电荷传递差距，并在狄拉克频谱中引入质量术语。在平面频带极限下，我们观察到一系列带有蒙特卡罗模拟的n = 1/4、1/3、1/3、1/3、1/3、1/3、1/3、1/3、1/2、2/3、1处的电荷绝缘状态，并预测，门控场会诱导固定填充n = 1/2、2/3的不同电子晶体之间的相位转变。我们的工作表明，过渡金属二进制二进制基因生物均具有强大的平台，用于调查可调电荷传输绝缘体和电荷订单。
Moire superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arises from the interplay of emergent moire potential and long-range Coulomb interactions. Here we theoretically investigate structural relaxation and single-particle electronic properties in moire superlattices of transition metal dichalcogenide homobilayer and study the ground state charge orders in the effective honeycomb lattice of MX and XM region. From the large-scale density functional theory calculation and continuum model with layer degrees of freedom, we find that the out of plane gating field creates a tunable charge transfer gap and introduces a mass term in the Dirac spectrum. At the flat band limit, we observe a series of charge-ordered insulating states at various filling n = 1/4, 1/3, 1/2, 2/3, 1 with Monte Carlo simulations, and predict that gating field induces a phase transition between different electron crystals at fixed filling n = 1/2, 2/3. Our work demonstrates that transition metal dichalcogenide homobilayer provides a powerful platform for the investigation of tunable charge transfer insulator and charge orders.
