Electronic and magnetic properties of the transition-metal absorbed blue-phosphorus/MoS2 heterostructure: A first-principles investigation

Hongying Bian; Haiming Duan; Jialin Li; Fengjuan Chen; Biaobing Cao; Mengqiu Long

doi:10.1063/1.5096950

AIP Advances (Jun 2019)

Electronic and magnetic properties of the transition-metal absorbed blue-phosphorus/MoS2 heterostructure: A first-principles investigation

Hongying Bian,
Haiming Duan,
Jialin Li,
Fengjuan Chen,
Biaobing Cao,
Mengqiu Long

Affiliations

Hongying Bian: Institute of Low-dimensional Quantum Materials and Devices, School of Physics Science and Technology, Xinjiang University, Urumqi 830046, China
Haiming Duan: Institute of Low-dimensional Quantum Materials and Devices, School of Physics Science and Technology, Xinjiang University, Urumqi 830046, China
Jialin Li: Hunan Key Laboratory of Super Micro-structure and Ultrafast Process, School of Physics and Electronics, Central South University, Changsha 410083, China
Fengjuan Chen: Institute of Low-dimensional Quantum Materials and Devices, School of Physics Science and Technology, Xinjiang University, Urumqi 830046, China
Biaobing Cao: Institute of Low-dimensional Quantum Materials and Devices, School of Physics Science and Technology, Xinjiang University, Urumqi 830046, China
Mengqiu Long: Institute of Low-dimensional Quantum Materials and Devices, School of Physics Science and Technology, Xinjiang University, Urumqi 830046, China

DOI: https://doi.org/10.1063/1.5096950
Journal volume & issue: Vol. 9, no. 6
pp. 065207 – 065207-7

Abstract

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Based on the first principle of calculation, we constructed an ideal van der Waals (vdW) heterostructures by placing BlueP above MoS2 monolayer. We have determined the most stability structure and calculated its electronic properties. Importantly, we studied the effects of the 3d transition metal (TM) atoms, such as Sc, Ti, V, Cr, Mn, adsorbed in the interlayer of BlueP/MoS2 vdW heterostructure, and our calculated band structures show that when the heterostructure adsorbs TM atoms, it can be transitioned from semiconductor to spin-polarized metals. Moreover, the spin-up and spin-down states are spin-split on different k-points, and the spin separated spatially behavior can also be observed. Our results suggest that the BlueP/MoS2 vdW heterostructure with TM atom adsorption would be a candidate material for application in nanoelectronics and spintronics devices in future.

Published in AIP Advances

ISSN: 2158-3226 (Online)
Publisher: AIP Publishing LLC
Country of publisher: United States
LCC subjects: Science: Physics
Website: http://aipadvances.aip.org/

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