Abstract
Edge reconstructions of two-dimensional (2D) materials play a central role in determining the electronic transport properties of nanodevices. However, it is not feasible to study the relationship between edge reconstruction and electronic properties using experimental methods because of the complexity of the experimental environment and the diversity of edge reconstruction. Herein, we have combined density functional theory (DFT) calculations and the nonequilibrium Green's function (NEGF) method to investigate the inner physical mechanism of platinum diselenide (PtSe(2)) nanoribbons, revealing distinctive negative differential resistance (NDR) behaviors in different nanoribbons with various edge reconstructions. The armchair PtSe(2) nanoribbons with different edge reconstructions are all metallic, while the zigzag PtSe(2) nanoribbons are semiconducting when the ratio of Pt to Se atoms at the edge is 1 : 2. These results reveal the internal source of the difference in the electron transport properties of PtSe(2) nanoribbons with different edge reconstructions, providing new ideas for the design of novel multifunctional PtSe(2) semiconducting and conducting electronic nanodevices with NDR properties.