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

Abstract

Recently, 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.

Stable Metallicity of Low Dimentional WCrC Derivatives: A First‐Principles Study

“…In the mean time, the edge-terminated atoms are also an important index to affect the properties of nanoribbons. [37,38] Three models of different edge-terminated atoms are considered: Cr-Cr, Cr atoms on both upper and lower edges; Cr-C, Cr atoms on one edge and C atoms on the other; Cr-W, Cr atoms, and W atoms on both edges. Through the study of WCrC nanoribbons with different edge-terminated atoms, the results show that the WCrC nanoribbons with Cr-Cr, Cr-C, or Cr-W as the boundary are still metallic, and the metallicity of WCrC nanoribbons will not be changed by different edge-terminated atoms.…”

First-principles study on the electronic properties of biphenylene, net-graphene, graphene+, and T-graphene based nanoribbons

“…A large number of research experiments have proven that graphene has strong thermal conductivity, 2 stable chemical properties, 3 and important application prospects in mechanics, 4 electricity, 5 optics, 6 thermodynamics, 7 and other elds. [8][9][10] In addition, the electronic properties of graphene can be adjusted through doping, 11 stretching, [12][13][14] and introducing defects. 15 Therefore, graphene has great development prospects 16 in elds such as sensors, [17][18][19] transistors, [20][21][22] exible display screens, [23][24][25] and photosensitive components.…”