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Heterostructure consists of monolayer MoS2 and arsenene with novel electronic and optical conductivity

机译：异质结构由单层MoS2和砷组成，具有新颖的电子和光学导电性

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摘要

Two-dimensional (2D) materials receive a lot of attention due to their novel properties and wide applications. Here, we study the electronic structure and optical conductivity of new heterostructures made of two monolayers of molybdenum disulfide (MoS2) and arsenene (As). Our first-principles density functional calculations show that only the valence band of As-MoS2 heterostructures is significantly affected by the interlayer distance. Upon shortening the interlayer distance, the valence-band maximum transfer from the Gamma point to boolean AND and Sigma point, and the holes effective masses decline monotonically and lower than the electrons effective masses. Tuning the interlayer distance may change the conduction character of As-MoS2 heterostructures. In addition, the valence-band maximum and conduction-band minimum of As-MoS2 heterostructures are localized on opposite monolayers, suppressing the hole-electron recombination. Unlike transition metal dichalcogenides-transition metal dichalcogenides heterostructures, the optical conductivity of As-MoS2 heterostructure is different to its monolayers, and a new optical conductivity peak is observed in visible light region. Moreover, its intensity and position are enhanced and shifted-red with the shortening interlayer distance, respectively, due to the enlarging Fermi level with the decreasing interlayer distance. Our findings suggest that engineering As-MoS2 heterostructure is beneficial for improve the application of monolayer MoS2 in the photoelectric device.
机译：二维（2D）材料因其新颖的特性和广泛的应用而备受关注。在这里，我们研究由二硫化钼（MoS2）和砷（As）的两个单层构成的新异质结构的电子结构和光导率。我们的第一原理密度泛函计算表明，只有As-MoS2异质结构的价带受层间距离的影响很大。在缩短层间距离时，价带从Gamma点转移到布尔AND和Sigma点，并且空穴有效质量单调下降并且低于电子有效质量。调整层间距离可能会改变As-MoS2异质结构的导电特性。另外，As-MoS 2异质结构的价带最大值和导带最小值位于相对的单层上，从而抑制了空穴电子的复合。与过渡金属二卤化物-过渡金属二卤化物异质结构不同，As-MoS2异质结构的光导率与其单层不同，并且在可见光区域观察到新的光导率峰。此外，由于费米能级随着层间距离的减小而增大，其强度和位置分别随着层间距离的缩短而增强和偏红。我们的发现表明，工程As-MoS2异质结构有利于改善单层MoS2在光电器件中的应用。

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