Modulation of Electronic Behaviors of InSe Nanosheet and Nanoribbons: The First‐Principles Study

Abstract

AbstractRecently, InSe monolayer, a new member added to the 2D materials, has been extensively studied in theories and experiments. Here, the electronic structures of the tunable band‐gap semiconductor of 2D InSe nanosheets and the band structure and electronic transport properties of quasi‐1D InSe nanoribbons (ISNs) are presented by using the first‐principles method. The calculated band structures show that an enlarged indirect band gap appears in 2D InSe nanosheet by external strain, and the gap reduces monotonically as the strain changing from the compression to stretch independent of the zigzag or armchair direction. Moreover, the band structures of quasi‐1D ISNs show that armchair ISNs are all nonmagnetic semiconductors, and the zigzag ISNs (zISNs) exhibit metallic regardless of the ribbon width or magnetic states. The non‐equilibrium Green's function calculation reveals the electronic transport properties of zISNs with different widths. An obvious negative differential resistive (NDR) effect is found in the current–voltage curves independent of the ribbon width due to the bias‐dependent transmission within the voltage window. The tunable band‐gap semiconductor behavior of 2D InSe nanosheet and the novel NDR effect in quasi‐1D zISNs indicate a very promising application of InSe‐based nanomaterials in electronic nanodevices.