论文标题

Aln/ws $ _2 $异质结构中的Interlayer和Intralayer激素

Interlayer and intralayer excitons in AlN/WS$_2$ heterostructure

论文作者

Attaccalite, C., Prete, M. S., Palummo, M., Pulci, O.

论文摘要

过渡金属二分法(TMD)单层具有良好的阳光吸收剂的潜力,是下一代光电设备的有希望的材料。由于其半导体特征,它们可能会启用超薄光伏(PV)设备。此外,已经建议使用MOS $ _2 $单层的ALN和GAN板的杂物组成是有效的水摘水。遵循这些有希望的发现并由小晶格不匹配的动机,我们提出了将半导体的WS $ _2 $ _2 $ _2 $ tmd单层与Aln单层中的ALN单层耦合的想法,在VDW异质结构中也是如此,这也很有希望用于光学催化或照相设备。我们通过第一原理计算研究了这种异质结构,我们表明多体效应将异质结构带的对准从II型变为I,证明了它们的包含是如何对2D材料的电子和光学性质进行正确预测的强制性的。

Transition metal dichalcogenides (TMD) monolayers, holding potential as good sunlight absorbers, are promising materials for next-generation optoelectronic devices. They may enable ultrathin photovoltaic(PV) devices thanks to their semiconducting character. In addition, heterocombinations of AlN and GaN sheets with MoS$_2$ monolayers have been suggested to be efficient water-splitting devices. Following these promising findings and motivated by the small lattice mismatch, we take up the idea of coupling a semiconducting WS$_2$ TMD monolayer with a AlN monolayer in a vdW heterostructure which is, as well, promising for photo-catalysis or photo-voltaic devices. We study this heterostructure by means of first principles calculations, and we show that many-body effects change the heterostructure band alignment from type II to I, demonstrating how their inclusion is compulsory for a correct prediction of the electronic and optical properties of 2D materials.

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