Departments of Materials and Physics and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, South Kensington Campus, London SW7 2AZ, U.K.
Nano Lett. 2023 Jun 14;23(11):4870-4875. doi: 10.1021/acs.nanolett.3c00490. Epub 2023 May 26.
We investigate the effect of thermal fluctuations on the atomic and electronic structure of a twisted MoSe/WSe heterobilayer using a combination of classical molecular dynamics and density functional theory calculations. Our calculations reveal that thermally excited phason modes give rise to an almost rigid motion of the moiré lattice. Electrons and holes in low-energy states are localized in specific stacking regions of the moiré unit cell and follow the thermal motion of these regions. In other words, charge carriers surf phason waves that are excited at finite temperatures. We also show that such surfing survives in the presence of a substrate and frozen potential. This effect has potential implications for the design of charge and exciton transport devices based on moiré materials.
我们采用经典分子动力学和密度泛函理论计算的组合方法,研究了热涨落对扭曲的 MoSe/WSe 异质双层的原子和电子结构的影响。我们的计算表明,热激发的声子模式导致了莫尔晶格的几乎刚性运动。低能态的电子和空穴局域在莫尔单元胞的特定堆叠区域,并跟随这些区域的热运动。换句话说,载流子在有限温度下激发出的声子波上冲浪。我们还表明,在存在衬底和冻结势的情况下,这种冲浪仍然存在。这种效应对于基于莫尔材料的电荷和激子输运器件的设计具有潜在的意义。