Electronic and magnetic behaviors of graphene with 5d series transition metal atom substitutions: A first-principles study

Minglei Sun; Wencheng Tang; Qingqiang Ren; Yiming Zhao; Sake Wang; Jin Yu; Yanhui Du; Yitong Hao

doi:10.1016/j.physe.2016.01.026

Electronic and magnetic behaviors of graphene with 5d series transition metal atom substitutions: A first-principles study

Minglei Sun, Wencheng Tang, Qingqiang Ren, Yiming Zhao, Sake Wang, Jin Yu, Yanhui Du, Yitong Hao

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

61 Scopus citations

Abstract

The electronic structures and magnetic behaviors of graphene with 5d series transition metal atom substitutions are investigated by performing first-principles calculations. All the impurities are tightly bonded to single vacancy in a graphene sheet. The substitutions of La and Ta lead to Fermi level shifting to valence and conduction band, respectively. Both the two substitutions result in metallic properties. Moreover, the Hf, Os and Pt-substituted systems exhibit semiconductor properties, while the Re and Ir-substituted ones exhibit robust half-metallic properties. Interestingly, W-substituted system shows dilute magnetic semiconductor property. On the other hand, the substitution of Ta, W, Re and Ir induce 0.86 μ_B, 2 μ_B, 1 μ_B and 0.99 μ_B magnetic moment, respectively. Our studies demonstrate that the 5d series transition metal substituted graphene have potential applications in nanoelectronics, spintronics and magnetic storage devices.

Original language	English
Pages (from-to)	142-148
Number of pages	7
Journal	Physica E: Low-Dimensional Systems and Nanostructures
Volume	80
DOIs	https://doi.org/10.1016/j.physe.2016.01.026
State	Published - Jun 1 2016
Externally published	Yes

Funding

The authors would like to thank for the continuous funding support of the National Science and Technology Major Project of the Ministry of Science and Technology of China ( 2012ZX0401031 ). Figs. 1 (a) and 2 were generated using the VESTA program [61] .

Funders	Funder number
Ministry of Science and Technology of China	2012ZX0401031

Keywords

Doping
Electronic properties
First-principles
Graphene
Semiconductor
Spintronics

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10.1016/j.physe.2016.01.026

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title = "Electronic and magnetic behaviors of graphene with 5d series transition metal atom substitutions: A first-principles study",

abstract = "The electronic structures and magnetic behaviors of graphene with 5d series transition metal atom substitutions are investigated by performing first-principles calculations. All the impurities are tightly bonded to single vacancy in a graphene sheet. The substitutions of La and Ta lead to Fermi level shifting to valence and conduction band, respectively. Both the two substitutions result in metallic properties. Moreover, the Hf, Os and Pt-substituted systems exhibit semiconductor properties, while the Re and Ir-substituted ones exhibit robust half-metallic properties. Interestingly, W-substituted system shows dilute magnetic semiconductor property. On the other hand, the substitution of Ta, W, Re and Ir induce 0.86 μB, 2 μB, 1 μB and 0.99 μB magnetic moment, respectively. Our studies demonstrate that the 5d series transition metal substituted graphene have potential applications in nanoelectronics, spintronics and magnetic storage devices.",

keywords = "Doping, Electronic properties, First-principles, Graphene, Semiconductor, Spintronics",

author = "Minglei Sun and Wencheng Tang and Qingqiang Ren and Yiming Zhao and Sake Wang and Jin Yu and Yanhui Du and Yitong Hao",

year = "2016",

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T1 - Electronic and magnetic behaviors of graphene with 5d series transition metal atom substitutions

T2 - A first-principles study

AU - Sun, Minglei

AU - Tang, Wencheng

AU - Ren, Qingqiang

AU - Zhao, Yiming

AU - Wang, Sake

AU - Yu, Jin

AU - Du, Yanhui

AU - Hao, Yitong

PY - 2016/6/1

Y1 - 2016/6/1

N2 - The electronic structures and magnetic behaviors of graphene with 5d series transition metal atom substitutions are investigated by performing first-principles calculations. All the impurities are tightly bonded to single vacancy in a graphene sheet. The substitutions of La and Ta lead to Fermi level shifting to valence and conduction band, respectively. Both the two substitutions result in metallic properties. Moreover, the Hf, Os and Pt-substituted systems exhibit semiconductor properties, while the Re and Ir-substituted ones exhibit robust half-metallic properties. Interestingly, W-substituted system shows dilute magnetic semiconductor property. On the other hand, the substitution of Ta, W, Re and Ir induce 0.86 μB, 2 μB, 1 μB and 0.99 μB magnetic moment, respectively. Our studies demonstrate that the 5d series transition metal substituted graphene have potential applications in nanoelectronics, spintronics and magnetic storage devices.

AB - The electronic structures and magnetic behaviors of graphene with 5d series transition metal atom substitutions are investigated by performing first-principles calculations. All the impurities are tightly bonded to single vacancy in a graphene sheet. The substitutions of La and Ta lead to Fermi level shifting to valence and conduction band, respectively. Both the two substitutions result in metallic properties. Moreover, the Hf, Os and Pt-substituted systems exhibit semiconductor properties, while the Re and Ir-substituted ones exhibit robust half-metallic properties. Interestingly, W-substituted system shows dilute magnetic semiconductor property. On the other hand, the substitution of Ta, W, Re and Ir induce 0.86 μB, 2 μB, 1 μB and 0.99 μB magnetic moment, respectively. Our studies demonstrate that the 5d series transition metal substituted graphene have potential applications in nanoelectronics, spintronics and magnetic storage devices.

KW - Doping

KW - Electronic properties

KW - First-principles

KW - Graphene

KW - Semiconductor

KW - Spintronics

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JO - Physica E: Low-Dimensional Systems and Nanostructures

JF - Physica E: Low-Dimensional Systems and Nanostructures

ER -

Electronic and magnetic behaviors of graphene with 5d series transition metal atom substitutions: A first-principles study

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Keywords

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