A first principle study of hydrogenated graphdiyne

Huanhuan Qiu; Xianlei Sheng

doi:10.1016/j.physleta.2018.01.004

A first principle study of hydrogenated graphdiyne

Huanhuan Qiu^*
, Xianlei Sheng

^*Corresponding author for this work

School of Physics

Jiangxi Science and Technology Normal University

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

Based on recently synthesized two-dimensional graphdiyne, we have constructed several hydrogenated graphdiyne structures and studied their electronic structures and magnetic properties by first-principles calculations. Both direct and indirect band gap semiconductors are found in the nomagnetic hydrogenated configurations. Moreover, half semiconductors are found in the magnetic ground states of some hydrogenated graphdiyne structures we considered, although there is no transition metal element in the materials.

Original language	English
Pages (from-to)	662-666
Number of pages	5
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	382
Issue number	9
DOIs	https://doi.org/10.1016/j.physleta.2018.01.004
State	Published - 9 Mar 2018

Keywords

First-principles calculation
Hydrogenated graphdiyne

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10.1016/j.physleta.2018.01.004

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title = "A first principle study of hydrogenated graphdiyne",

abstract = "Based on recently synthesized two-dimensional graphdiyne, we have constructed several hydrogenated graphdiyne structures and studied their electronic structures and magnetic properties by first-principles calculations. Both direct and indirect band gap semiconductors are found in the nomagnetic hydrogenated configurations. Moreover, half semiconductors are found in the magnetic ground states of some hydrogenated graphdiyne structures we considered, although there is no transition metal element in the materials.",

keywords = "First-principles calculation, Hydrogenated graphdiyne",

author = "Huanhuan Qiu and Xianlei Sheng",

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year = "2018",

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doi = "10.1016/j.physleta.2018.01.004",

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T1 - A first principle study of hydrogenated graphdiyne

AU - Qiu, Huanhuan

AU - Sheng, Xianlei

PY - 2018/3/9

Y1 - 2018/3/9

N2 - Based on recently synthesized two-dimensional graphdiyne, we have constructed several hydrogenated graphdiyne structures and studied their electronic structures and magnetic properties by first-principles calculations. Both direct and indirect band gap semiconductors are found in the nomagnetic hydrogenated configurations. Moreover, half semiconductors are found in the magnetic ground states of some hydrogenated graphdiyne structures we considered, although there is no transition metal element in the materials.

AB - Based on recently synthesized two-dimensional graphdiyne, we have constructed several hydrogenated graphdiyne structures and studied their electronic structures and magnetic properties by first-principles calculations. Both direct and indirect band gap semiconductors are found in the nomagnetic hydrogenated configurations. Moreover, half semiconductors are found in the magnetic ground states of some hydrogenated graphdiyne structures we considered, although there is no transition metal element in the materials.

KW - First-principles calculation

KW - Hydrogenated graphdiyne

UR - https://www.scopus.com/pages/publications/85044377324

U2 - 10.1016/j.physleta.2018.01.004

DO - 10.1016/j.physleta.2018.01.004

M3 - 文章

AN - SCOPUS:85044377324

SN - 0375-9601

VL - 382

SP - 662

EP - 666

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 9

ER -

A first principle study of hydrogenated graphdiyne

Abstract

Keywords

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