Berlin 2024 – scientific programme

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AKE: Arbeitskreis Energie

AKE 3: Poster

AKE 3.8: Poster

Tuesday, March 19, 2024, 12:00–14:00, Poster C

Twist angle-dependent electronic and optical properties of transition metal dichalcogenide (TMD) Van der Waals heterostructures — •Neelam Gupta, Saurav Sachin, Puja Kumari, Shivani Rani, and Soumya Jyoti Ray — Department of Physics, Indian Institute of Technology Patna, Bihta 801106, India

Recent research has focused on transition metal dichalcogenides(TMDs) based heterostructures due to their potential applications in electronics and optoelectronics. This study investigates the impact of twist angles on the electronic, and optical characteristics of vertically stacked heterostructures based on transition metal dichalcogenides, namely MoSe2/WSe2, WS2/WSe2, MoSe2/WS2, and MoS2/WSe2, and a thorough comparison is done among these heterostructures. The absence of negative frequency in the phonon dispersion curve and low formation energy affirm their structural and thermodynamic stability. The calculations are performed using the first-principles- based density functional theory (DFT) considerations. Beautiful Moir'e patterns are formed due to the relative rotation of the layers as a consequence of the superposition of the periodic structure of TMDs on each other. Twist engineering allows the modulation of bandgaps and phase change from direct to indirect band gap semiconductors. The high optical absorption in the visible range spectrum makes these twisted heterostructures promising candidates in photovoltaic applications.

Keywords: 2D Material; Transition Metal Dichalcogenides (TMD); Density functional theory (DFT); Van der Waals heterostructures; Optoelectronics device