A theoretical prediction on huge hole and electron mobilities of 6,6,18-graphdiyne nanoribbons

Abstract

Two-dimensional 6,6,18-graphdiyne and the corresponding one-dimensional nanoribbons are investigated using crystal orbital method. Based on HSE06 functional, the one-dimensional confinement increases the band gaps. With band gaps larger than 0.4 eV, thirty-three 6,6,18-graphdiyne nanoribbons have larger majority carrier mobilities at room temperature than the highest value of armchair graphene nanoribbons. Unlike γ-graphdiyne, 6,6,18-graphdiyne nanoribbons have both huge hole and electron mobilities, depending on whether they are armchair or zigzag type. The huge mobilities are explained by crystal orbital analysis. The superior capabilities of 6,6,18-graphdiyne nanoribbons make them possible candidates for high speed electronic devices in complementary circuits.

Progress in Research into 2D Graphdiyne-Based Materials

“…It was demonstrated by both experimental investigation and theoretical studies that, as a novel carbon allotrope, GDY is a semiconductor. Using the Boltzmann transport equation based relaxation time approximation, as well as DFT calculations, the carrier mobility of GDY-NRs and GDY sheets have been studied through longitudinal acoustic phonon scattering. ,,,− The hole and electron mobilities of GDYs with a single layer were theoretically predicted to be around 2 × 10 4 and 2 × 10 5 cm 2 V –1 s –1 at 300 K, respectively . The electron mobility of GDY-NRs at room temperature is apparently larger than its hole mobility and can reach the order of magnitudes in 10 5 cm 2 V –1 s –1 .…”

Graphyne and graphdiyne nanoribbons: from their structures and properties to potential applications

“…52 The electronic properties of GYNRs and GDYNRs with different widths and edges have been investigated. [53][54][55][56][57][58][59][60][61][62][63] Studies have shown that the mobility of GDYNRs with two edge configurations increases with increasing nanoribbon width. The effective electron (hole) mass of AGDYNRs is smaller than that of ZGDYNRs (Fig.…”

“…Due to the weak bonding of carbon–carbon sp–sp 2 , GDYNRs and GYNRs (γ-GY, α-GY, β-GY, 6,6,12-GY, β-GDY and δ-GDY) can be obtained by opening the carbon–carbon bond and shearing two-dimensional infinite GDY nanosheets in an orthogonal way. 57–62 As shown in Fig. 2, the suspended edge bonds are all passivated by hydrogen atoms.…”

“…3j). 62 The two-dimensional GDY18 band gap is 0.33 eV. This indicates that one-dimensional GYNRs are more stable than two-dimensional GY.…”