Variation of the electronic properties of the silicene nanosheet passivated by hydrogen atoms: A DFT investigation

Hosein Alavi-Rad; Azadeh Kiani-Sarkaleh; Saeed Rouhi; Abbas Ghadimi; Hosein Alavi-Rad; Azadeh Kiani-Sarkaleh; Saeed Rouhi; Abbas Ghadimi

doi:10.3934/matersci.2019.6.1010

AIMS Materials Science

2019, Volume 6, Issue 6: 1010-1019. doi: 10.3934/matersci.2019.6.1010

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Research article

Variation of the electronic properties of the silicene nanosheet passivated by hydrogen atoms: A DFT investigation

1.
Department of Electrical Engineering, Rasht Branch, Islamic Azad University, Rasht, Iran
2.
Department of Mechanical Engineering, Langroud Branch, Islamic Azad University, Langroud, Iran
3.
Department of Electrical Engineering, Lahijan Branch, Islamic Azad University, Lahijan, Iran

Received: 07 September 2019 Accepted: 23 October 2019 Published: 28 October 2019

Using the first-principles calculations, the electronic properties of hydrogenated silicene (H-silicene) has been investigated. The influence of the hydrogenation on the bandgap and I-V characteristics of the silicene is evaluated. It is shown that the H-silicene has an indirect band gap, with the value of 2.33 eV while silicene nanosheet represents a semi-metallic behavior with a zero band gap and Dirac cone at the Fermi level. Some unique properties of H-silicene is observed which make it ideal for variety of applications in designing spintronic devices, optoelectronics devices, transparent conducting electrodes, and integrated circuits.
- density functional theory (DFT),
- silicene,
- hydrogenation,
- electronic properties
Citation: Hosein Alavi-Rad, Azadeh Kiani-Sarkaleh, Saeed Rouhi, Abbas Ghadimi. Variation of the electronic properties of the silicene nanosheet passivated by hydrogen atoms: A DFT investigation[J]. AIMS Materials Science, 2019, 6(6): 1010-1019. doi: 10.3934/matersci.2019.6.1010

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Abstract

Using the first-principles calculations, the electronic properties of hydrogenated silicene (H-silicene) has been investigated. The influence of the hydrogenation on the bandgap and I-V characteristics of the silicene is evaluated. It is shown that the H-silicene has an indirect band gap, with the value of 2.33 eV while silicene nanosheet represents a semi-metallic behavior with a zero band gap and Dirac cone at the Fermi level. Some unique properties of H-silicene is observed which make it ideal for variety of applications in designing spintronic devices, optoelectronics devices, transparent conducting electrodes, and integrated circuits.

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