Publication Date

Summer 2023

Degree Type


Degree Name

Master of Science (MS)


Chemical and Materials Engineering


Santosh KC; Hiu Yung Wong; Shashi Agarwal


Layered 2D materials offer unique physical and chemical properties, including high surface area-to-volume ratios, layer-dependent electronic and optical traits, and scalability. Transition metal dichalcogenides (TMDs) represent a versatile class within 2D materials, with metals, semiconductors, insulators, and superconductors. Weak van der Waals forces between layers enable easy exfoliation and stacking for vertical heterostructures, promising electronic and optical device manipulation. This thesis investigates monolayer graphene, h-BN, MoTe2, WTe2-2H, WTe2-1T', and their heterostructures using DFT-based calculations. Results show stable heterostructures, particularly Gr/WTe2-2H as a Schottky n-type junction for FETs and magnetoresistance devices. Strain-induced bandgap modulation and redshifts offer potential for bandgap engineering and NIR photodetection. Integrating graphene with WTe2-2H/WTe2-1T' demonstrates flexibility in tuning properties, enhancing 2D device performance through interconnected electronic and optical characteristics.