Indium selenide (InSe) is a promising two-dimensional photodetector material. However, band-gap and work-function of low-dimension InSe are too large to act as photodetector devices. Here, we design InSe-based vdWs heterostructure, InSe/hBN (hexagonal boron nitride), using first-principles. InSe/hBN possesses rather low work-function (∼3.0 eV) compared with that of isolated InSe monolayer due to strong interlayer coupling. Besides, strong interlayer coupling induces extra emerging states, markedly reducing band-gap of InSe/hBN. Meanwhile, these emerging states ensure red-shift of optical absorption, from infrared to ultraviolet light-harvesting. Moreover, different heterostructure stacking mode doesn’t affect optical absorption and electron emission, convenient to the application of optoelectronics.

硒化铟（InSe）是一种很有前途的二维光电探测器材料。但是，低尺寸InSe的带隙和功函太大，无法用作光电探测器。在这里，我们使用第一原理设计基于InSe的vdWs异质结构InSe / hBN（六方氮化硼）。与强势的层间耦合相比，与分离的InSe单层相比，InSe / hBN具有相当低的功函数（约3.0 eV）。此外，强的层间耦合会诱发额外的新兴态，从而显着降低InSe / hBN的带隙。同时，这些新兴状态确保了光吸收的红移，从红外光收集到紫外光收集。而且，不同的异质结构堆叠方式不会影响光吸收和电子发射，便于光电应用。