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Van der Waals SnSe_(2(1-x))S_(2x) Alloys: Composition-Dependent Bowing Coefficient and Electron-Phonon Interaction

机译:Van der Waals SnSe_(2(1-x))S_(2x)合金:取决于成分的弯曲系数和电子-声子相互作用

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The design of advanced functional materials with customized properties often requires the use of an alloy. This approach has been used for decades, but only recently to create van der Waals (vdW) alloys for applications in electronics, optoelectronics, and thermoelectrics. A route to engineering their physical properties is by mixing isoelectronic elements, as done for the SnSe2(1-x)S2x alloy. Here, by experiment and first-principles modeling, it is shown that the value of x can be adjusted over a wide range, indicating good miscibility of the SnS2 and SnSe2 compounds. The x-dependence of the indirect bandgap energy from E-ind = 1.20 eV for SnSe2 to E-ind = 2.14 eV for SnS2, corresponds to a large bowing coefficient b approximate to 1 eV, arising from volume deformation and charge exchange effects due to the different sizes and orbital energies of the S- and Se-atoms. This also causes composition-dependent phonon energy modes, electron-phonon interaction, and temperature dependence of E-ind. The alloys are exfoliable into thin layers with properties that depend on the composition, but only weakly on the layer thickness. This work shows that the electronic and vibrational properties of the SnSe2(1-x)S2x alloy and its thin layers provide a versatile platform for development and exploitation.
机译:具有定制属性的高级功能材料的设计通常需要使用合金。这种方法已经使用了几十年,但直到最近才用于制造范德华(vdW)合金,用于电子,光电和热电领域。像SnSe2(1-x)S2x合金一样,通过混合等电子元素来工程化它们的物理性能。在这里,通过实验和第一性原理模型表明,x的值可以在很宽的范围内调节,表明SnS2和SnSe2化合物具有良好的混溶性。间接带隙能量的x依赖性从SnSe2的E-ind = 1.20 eV到SnS2的E-ind = 2.14 eV,对应于大约1 eV的大弯曲系数b,这是由于体积变形和电荷交换效应引起的S和Se原子的不同大小和轨道能量。这也会导致与成分有关的声子能量模式,电子-声子相互作用以及E-ind的温度依赖性。合金可剥落成薄层,其性质取决于组成,但仅取决于层厚度。这项工作表明,SnSe2(1-x)S2x合金及其薄层的电子和振动特性为开发和开发提供了一个通用的平台。

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