halogenated graphdiyne and graphyne single layers: a systematic study

نویسندگان

fatemeh houshmand

adepartment of chemistry, k. n. toosi university of technology, p. o. box 15875-4416, tehran, iran. seifollah jalili

k. n. toosi university of technology jeremy schofield

چکیده

graphyne and graphdiyne families of flat carbon (sp2/sp) networks with high degrees of π-conjunction are attracting much attention due to their promising electronic, optical, and mechanical properties. in the present investigation we have studied the structural, mechanical, electrical and optical properties of halogenated graphdiyne and graphyne. the optical spectra of pure and halogenated structures are calculated. the optical absorption is dominated by excitonic effects with a high electron-hole binding energy within the bethe-salpeter equation. band structures of graphdiyne and halogenated graphdiyne show that these nanostructures are semiconductors with a direct band gap of ~0.5 ev at the center of brillouin zone. halogenation of graphdiyne can effectively modulate the band gap. the second-order elastic constants and other related quantities such as the young’s modulus and poisson’s ratio have also been calculated in the present work.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study

Graphyne and graphdiyne families of flat carbon (sp2/sp) networks with high degrees of π-conjunction are attracting much attention due to their promising electronic, optical, and mechanical properties. In the present investigation we have studied the structural, mechanical, electrical and optical properties of halogenated graphdiyne and graphyne. The optical spectra of pure and halog...

متن کامل

Implications of boron doping on electrocatalytic activities of graphyne and graphdiyne families: a first principles study.

Dispersive force corrected density functional theory is used to map the oxygen reduction reaction (ORR) kinetics of six kinds of graphyne (Gy) and graphdiyne (Gdy) systems (namely αGy, βGy, γGy, δGy, 6,6,12Gy, RGy and Gdy) with substitutional boron (B) atom doping. To this end, the most favorable sites for B doping of each structures are determined by comparing their formation energies and then...

متن کامل

Oxygen adsorption on single layer graphyne: a DFT study.

Graphyne is a rising two-dimensional (2D) carbon allotrope with excellent electronic properties. In this paper, theoretical calculations were performed to study the corresponding electronic properties of the oxygenated graphyne. Atomic oxygen when bound to the carbon atom of graphyne forms a stable oxide, with a much larger binding energy compared to that on graphene. Owing to the oxygen adsorp...

متن کامل

New materials graphyne, graphdiyne, graphone, and graphane: review of properties, synthesis, and application in nanotechnology

Plenty of new two-dimensional materials including graphyne, graphdiyne, graphone, and graphane have been proposed and unveiled after the discovery of the "wonder material" graphene. Graphyne and graphdiyne are two-dimensional carbon allotropes of graphene with honeycomb structures. Graphone and graphane are hydrogenated derivatives of graphene. The advanced and unique properties of these new ma...

متن کامل

Synthesis and properties of annulenic subunits of graphyne and graphdiyne nanoarchitectures

This report describes the synthetic strategies toward and optoelectronic properties of substructures of the non-natural, planar carbon networks graphyne and graphdiyne, which are based on the dehydrobenzo[12]annulene and dehydrobenzo[18]annulene framework, respectively.

متن کامل

Two - dimensional Q 1 Q 2 carbon leading to new photoconversion Q 3 processes

Two-dimensional (2D) carbon allotropes, which are atomic thick layers made of network carbon atoms with hexagonal structured lattices, have been neglected until the direct investigation of mechanically exfoliated graphene by Novoselov et al. in 2004. Graphene is a 2D carbon allotrope with a unique structure of hexagonally arranged atoms that give it unparalleled electrical conductivity and carr...

متن کامل

منابع من

با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید


عنوان ژورنال:
physical chemistry research

جلد ۴، شماره ۲، صفحات ۲۳۱-۲۴۳

میزبانی شده توسط پلتفرم ابری doprax.com

copyright © 2015-2023