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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Large Band Offset in Monolayer MoS2 on Oppositely Polarized BiFeO3(0001) Polar Surfaces
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Large Band Offset in Monolayer MoS2 on Oppositely Polarized BiFeO3(0001) Polar Surfaces

机译：在相对偏振的BifeO3（0001）极性表面上的单层MOS2中的大带偏移

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摘要

Integrating two-dimensional materials with ferroelectrics has attracted much attention in recent years. Here, we present first-principles calculations for an MoS2 monolayer on BiFeO3(0001) polar surfaces. For the oppositely polarized BiFeO3(0001) surfaces, which are thermodynamically favorable under most chemical conditions, we demonstrate the existence of a considerable electrostatic potential difference. The weak van der Waals interaction between the MoS2 monolayer and the BiFeO3(0001) surface facilitates electrostatic modulation of the MoS2 electronic properties. Our results indicate that the MoS2 monolayer on the BiFeO3(0001) negative surface maintains its intrinsic semiconducting character, whereas the MoS2 monolayer on the positive surface shows an n-type conducting behavior. A remarkable band offset of 0.9 eV is predicted in the MoS2 monolayer on the oppositely polarized BiFeO3(0001) substrates. Our results reveal that seamless n-i (intrinsic) homojunctions in the MoS2 monolayer can be made by patterning the domain structure of the oppositely polarized BiFeO3(0001) substrate.
机译：近年来，将二维材料与铁电器集成引起了很多关注。在这里，我们向BifeO3（0001）极性表面上的MOS2单层提供第一原理计算。对于相对偏振的BiFeO3（0001）表面，在大多数化学条件下热力学上有利，我们证明了存在相当大的静电电位差异。 MOS2单层和BIFEO3（0001）表面之间的弱范数vAN DAR WALS相互作用有助于MOS2电子特性的静电调制。我们的结果表明，BiFeO3（0001）负面上的MOS2单层保持其内在的半导体特征，而阳性表面上的MOS2单层表示N型导电行为。在相对偏振的BIFEO3（0001）基板上的MOS2单层中预测0.9eV的显着带偏移。我们的结果表明，通过图案化相对偏振的BIFEO3（0001）衬底的畴结构，可以制造MOS2单层中的无缝N-I（内在）同性全相块。

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