Electronic and optical properties of pristine and boron–nitrogen doped graphyne nanotubes

Abstract

First principle calculations with generalized gradient approximation were carried out to analyse the electronic and optical properties of armchair and zigzag graphyne nanotubes (GNTs). The possible application of these NTs in optoelectronic devices was also investigated. The GNTs were doped with boron (B) and nitrogen (N) atoms and the resulting band gap tuning was studied with respect to the B/N substitution site and increasing diameter of the NTs. The basis of this variation was examined using the partial density of states and crystal orbital Hamilton population analysis. A decreasing trend in the optical response was seen with an increase in the diameter of the NTs. The reported systems showed anisotropic behaviour in the low-energy region. The origin of the optical responses was monitored from the infrared to the UV region depending on the doping site of the B/N. As a result of the large band gap, low reflectivity and low refractive index, B/N GNTs have been established as a suitable system for novel optoelectronic devices. The strong absorption peaks in the UV region mean that they are a good choice for use in UV light protection.

Adsorption of polycyclic aromatic hydrocarbons onto graphyne: Comparisons with graphene

“…Several synthetic efforts have been developed to obtain graphyne nanosheets, which are based on the use of annulene frameworks, and metals as catalysts, where the usage of metal substrates appears to be necessary; therefore, the rise of graphyne materials is expected to emerge in the coming years. Graphyne behaves as a semiconductor, with high mechanical stability, and their properties are promising for several applications such as in nanofillers, gas storage, sensors, desalination, Li‐ion batteries, transistors, smooth metal‐semiconductor interfaces, optoelectronic devices, UV light protection, among others . Moreover, graphyne is also an emerging adsorbent material.…”

Mechanical properties of γ-graphyne nanotubes

“…As stated in ref. 6, the orthogonal relation between the s and p orbitals no longer exists when the graphyne nanosheet is rolled up to form a tube. The s and p orbital mixing could have a signicant inuence on the mechanical properties, while the inuence becomes larger as a result of the greater curvature and strain for low diameters.…”

The mechanical properties, electronic structure and optical properties of graphyne-BC<sub><italic>x</italic></sub>N(<italic>x</italic>=1,2)

“…在元素周期表中, 硼氮元素在碳元素周围, 原子 半径接近、价电子数相近, 故硼氮元素成为掺杂石墨 炔结构的首选. α, β, γ三种石墨炔型的BN结构的电子 结构和光学性质被系统地研究探索 [29,[31][32][33][34][35][36] . 研究均表 [37] , 由Materials Studio软件下的CASTEP程序包执行计算 [38] .…”