A 2D T-carbon 2-(111) structure with tunable electric and optical properties via chemical decorations: a first-principles investigation

TL;DR

This study introduces a new 2D T-carbon material with tunable electrical and optical properties achieved through surface chemical decoration, promising for future electronic and photonic applications.

Contribution

First-principles calculations reveal a novel 2-(111) T-carbon structure with adjustable properties via surface decoration, enhancing stability and optical/electrical tunability.

Findings

Surface decoration improves structural stability.

Band gap varies from 0.17 eV to 2.21 eV with decoration.

Optical properties can be shifted to blue or red.

Abstract

We proposed a new two-dimensional carbon material named 2-(111) planar T-carbon, which is obtained by slicing bulk T-carbon along its (111) crystallographic direction. 2-(111) planar T-carbon's optical and electrical properties can be engineered via surface decoration. Comparing the DFT phonon spectra of pristine and five decorated 2-(111) planar T-carbon obtained by first-principles calculations, we conclude that surface decoration presents a promising, effective, and feasible strategy to improve the structural stability of 2-(111) planar T-carbon. The calculated band structures and electronic properties show direct electronic band gap values between 0.17 eV (-O= decorated) and 2.21 eV (Hydrogenated). Chemical decoration also promises blue or red energy shifts in its optical properties.