Structural, electronic, and optical properties of type II heterostructure based on WS2/black phosphorene

Abhishek Kumar; Nivedita Pandey; Suryansh Dongre; Subhananda Chakrabarti

doi:10.1117/12.2542274

2 March 2020 Structural, electronic, and optical properties of type II heterostructure based on WS₂/black phosphorene

Abhishek Kumar, Nivedita Pandey, Suryansh Dongre, Subhananda Chakrabarti

Proceedings Volume 11274, Physics and Simulation of Optoelectronic Devices XXVIII; 112741S (2020) https://doi.org/10.1117/12.2542274
Event: SPIE OPTO, 2020, San Francisco, California, United States

Abstract

Structural, electronic and optical properties of WS₂/Black Phosphorene heterostructure have been explored using the abinitio simulation based on density functional theory (DFT). An interlayer separation of 3.1 Å at equilibrium is found for the optimized heterostructure with the lowest binding energy. This suggests strong van-der Waal (vdW) interconnections in the relaxed heterostructure. The electronic properties of the optimized heterostructure are studied by calculating the band structure and density of states (DOS) plots. Band structure calculation for the monolayer WS₂/Black Phosphorene heterostructure shows an indirect energy gap behaviour having value around 0.79 eV. To explore the optical characteristics of the relaxed heterostructure, Kubo-Greenwood formalism in a combination with DFT is used. The absorption coefficient, Dielectric constant and refractive index are calculated for the heterostructure. The absorption coefficient spectrum lies in the ultraviolet region for individual WS₂ monolayer and black phosphorene. While the relaxed heterostructure based on monolayer WS2/Black Phosphorene shows its absorption coefficient spectrum in both visible (~380-420 nm) and ultraviolet region. Redshift phenomena have been observed for the relaxed heterostructure. Other optical properties like refractive index and dielectric constant are also in accordance with the absorption coefficient. Further, Type II energy band alignment has been found for the relaxed heterostructure. These calculated results suggest its potential applications in the designing of novel optoelectronic devices.

Citation Download Citation

Abhishek Kumar, Nivedita Pandey, Suryansh Dongre, and Subhananda Chakrabarti "Structural, electronic, and optical properties of type II heterostructure based on WS₂/black phosphorene", Proc. SPIE 11274, Physics and Simulation of Optoelectronic Devices XXVIII, 112741S (2 March 2020); https://doi.org/10.1117/12.2542274

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available

Members: $17.00

Non-members: $21.00 ADD TO CART

PROCEEDINGS
6 PAGES

DOWNLOAD PAPER SAVE TO MY LIBRARY

GET CITATION

RIGHTS & PERMISSIONS

Get copyright permission Get copyright permission on Copyright Marketplace

KEYWORDS

Heterojunctions

Absorption

Optical properties

Dielectrics

Refractive index

Semiconductors

Ultraviolet radiation

Show All Keywords

Keywords/Phrases

Search In:

Publication Years