Zullo Ludovica, Marini Giovanni, Cren Tristan, Calandra Matteo
Department of Physics, University of Trento, Via Sommarive 14, 38123 Povo, Italy.
Sorbonne Université, CNRS, Institut des Nanosciences de Paris, UMR7588, F-75252 Paris, France.
Nano Lett. 2023 Jul 26;23(14):6658-6663. doi: 10.1021/acs.nanolett.3c01860. Epub 2023 Jul 7.
Misfit layer compounds are heterostructures composed of rocksalt units stacked with few-layer transition metal dichalcogenides. They host Ising superconductivity, charge density waves, and good thermoelectricity. The design of misfits' emergent properties is, however, hindered by the lack of a global understanding of the electronic transfer among the constituents. Here, by performing first-principles calculations, we unveil the mechanism controlling the charge transfer and demonstrate that rocksalt units are always donor and dichalcogenides acceptors. We show that misfits behave as a periodic arrangement of ultratunable field effect transistors where a charging as large as ≈6 × 10 e cm can be reached and controlled efficiently by the La-Pb alloying in the rocksalt. Finally, we identify a strategy to design emergent superconductivity and demonstrate its applicability in (LaSe)(SnSe). Our work paves the way to the design synthesis of misfit compounds with tailored physical properties.
错配层化合物是由岩盐单元与少层过渡金属二硫属化物堆叠而成的异质结构。它们具有伊辛超导性、电荷密度波和良好的热电性。然而,由于缺乏对各组分间电子转移的全面理解,错配层化合物的新兴特性设计受到阻碍。在此,通过进行第一性原理计算,我们揭示了控制电荷转移的机制,并证明岩盐单元总是施主,而二硫属化物是受主。我们表明,错配层化合物表现为超可调场效应晶体管的周期性排列,通过在岩盐中进行镧 - 铅合金化,可以有效地实现并控制高达≈6×10 e/cm的电荷注入。最后我们确定了一种设计新兴超导性的策略,并证明了其在(LaSe)(SnSe)中的适用性。我们的工作为设计合成具有定制物理性质的错配化合物铺平了道路。