NANOSHEETS OF MgB2 AS A NEW CLASS OF 2D SEMICONDUCTOR
The discovery of two-dimensional semiconducting materials, a decade ago, spawned an entire sub-field within solid-state physics that is focused on the development of nanoelectronics. In this project, we conduct a theoretical investigation on a hexagonal material, MgB2. Although bulk MgB2 is a semimetal, our density functional theory calculations predict that by thinning MgB2 to a 7 Å thick nanosheet, quantum confinement will open a band gap in the electronic structure. Similar behaviors can be also seen in other similar diborides, such as BeB2 and NaB2. Our findings demonstrate that these diboride nanosheets are potentially a new class of 2D semiconductors, which may facilitate the development of nanoelectronics.