Band Gap Of Monolayer Research Articles

Electronic properties of monolayer and bilayer arsenene under in-plain biaxial strains

Using first-principles density functional theory, we have investigated the mechanical and electronic properties of monolayer and bilayer arsenenes under in-plain biaxial strains. It is interesting to find that under large enough tensile strains, the monolayer arsenene transfers from buckled honeycomb structure to planar honeycomb phase while the interlayer distance D of bilayer arsenene maintains at about 1.371Å. Both monolayer and bilayer arsenenes possess indirect band gaps and their electronic properties can be tuned via in-plane biaxial strains. The variations of the band gap energy are diverse with respect to the compressive and tensile biaxial strains. Under compressive strains, the band gap of both monolayer and bilayer arsenenes initially increases, and then rapidly decreases. In addition, the monolayer arsenene exhibits an indirect-to-direct band gap transition when the compressive strains reach to −10%. However, under tensile strains, the band gap of monolayer arsenene monotonously decreases with the strains, while the band gap of bilayer arsenene reduces quickly to zero under small tensile strains. Our present results will be conductive to design strain-based arsenene materials for applications in nanoelectronic and optoelectronic devices.

Disorder Imposed Limits of Mono- and Bilayer Graphene Electronic Modification Using Covalent Chemistry

A central question in graphene chemistry is to what extent chemical modification can control an electronically accessible band gap in monolayer and bilayer graphene (MLG and BLG). Density functional theory predicts gaps in covalently functionalized graphene as high as 2 eV, while this approach neglects the fact that lattice symmetry breaking occurs over only a prescribed radius of nanometer dimension, which we label the S-region. Therefore, high chemical conversion is central to observing this band gap in transport. We use an electrochemical approach involving phenyl-diazonium salts to systematically probe electronic modification in MLG and BLG with increasing functionalization for the first time, obtaining the highest conversion values to date. We find that both MLG and BLG retain their relatively high conductivity after functionalization even at high conversion, as mobility losses are offset by increases in carrier concentration. For MLG, we find that band gap opening as measured during transport is linearly increased with respect to the I(D)/I(G) ratio but remains below 0.1 meV in magnitude for SiO(2) supported graphene. The largest transport band gap obtained in a suspended, highly functionalized (I(D)/I(G) = 4.5) graphene is about 1 meV, lower than our theoretical predictions considering the quantum interference effect between two neighboring S-regions and attributed to its population with midgap states. On the other hand, heavily functionalized BLG (I(D)/I(G) = 1.8) still retains its signature dual-gated band gap opening due to electric-field symmetry breaking. We find a notable asymmetric deflection of the charge neutrality point (CNP) under positive bias which increases the apparent on/off current ratio by 50%, suggesting that synergy between symmetry breaking, disorder, and quantum interference may allow the observation of new transistor phenomena. These important observations set definitive limits on the extent to which chemical modification can control graphene electronically.