21 August 2020Comparative study of van der Waals interaction in monolayer MoS2/Blue Phosphorene and monolayer WS2/Blue Phosphorene based heterostructures: first principle investigations
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In recent years, blue phosphorene (BP) becomes one of the emerging two-dimensional material due to the theoretical prediction of its thermal stability. In this communication, a comparative study of structural, photophysical and electronic properties of monolayer MoS2/Blue Phosphorene and monolayer WS2/Blue Phosphorene heterostructures has been done. Calculated Results show the interlayer distance of 3.15 Å and 3.23 Å for monolayer MoS2/Blue Phosphorene and monolayer WS2/Blue Phosphorene heterostructures respectively. These results indicate the presence of strong van der Waals coupling in the optimized heterostructures. The electronic behavior of these heterostructures has been studied by computing electronic band structure and density of states. A bandgap of 1.08 eV for a lattice mismatch of 2.4% in case of monolayer MoS2/Blue Phosphorene heterostructure has been obtained while for the case of monolayer WS2/Blue Phosphorene heterostructure the calculated bandgap is 1.41 eV for 2.6% lattice mismatch. Photophysical properties show a very high optical absorption coefficient in both the visible and ultraviolet spectrum. Type I and Type II band alignment have been formed for the monolayer MoS2/Blue Phosphorene and monolayer WS2/Blue Phosphorene heterostructures respectively. The existence of these fascinating properties suggests their potential utility as photocatalytic materials, and in the area of photovoltaic and optoelectronics.
Nivedita Pandey andSubhananda Chakrabarti
"Comparative study of van der Waals interaction in monolayer MoS2/Blue Phosphorene and monolayer WS2/Blue Phosphorene based heterostructures: first principle investigations", Proc. SPIE 11465, Low-Dimensional Materials and Devices 2020, 1146514 (21 August 2020); https://doi.org/10.1117/12.2567909
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Nivedita Pandey, Subhananda Chakrabarti, "Comparative study of van der Waals interaction in monolayer MoS2/Blue Phosphorene and monolayer WS2/Blue Phosphorene based heterostructures: first principle investigations," Proc. SPIE 11465, Low-Dimensional Materials and Devices 2020, 1146514 (21 August 2020); https://doi.org/10.1117/12.2567909