Vertical van der Waals heterostructures created from two chemically different two-dimensional (2D) materials have made significant headway in the current electronic manufacturing landscape. They demonstrate enhanced electronic properties and have the potential to be used in high performance electronic devices. Among the various van der Waals heterostructures, molybdenum disulfide (MoS2) thin film on an indium arsenide (InAs) substrate has shown promising opto-electronic properties. This hybrid heterostructure gives stronger optical absorption properties than a 2D layer of graphene on InAs due to smaller equilibrium spacing. To realize the true potential of these heterostructures, it is imperative to understand not only their stability, but also the thermodynamic stability of various defects at the heterointerface. We have performed first principles density functional theory calculations to study MoS2(100)/InAs(111) heterostructures with two different terminations of the substrate. We will discuss the thermodynamic stabilities of In-terminated and As-terminated heterostructures and shed light on the stabilities of S, In, and As vacancy defects at the heterointerface. Overall, our results offer insights into the fundamental role of defects in van der Waals heterostructures.

Library of Congress Subject Headings

Heterostructures; Semiconductors--Defects; Semiconductors--Materials; Molybdenum disulfide; Indium arsenide

Publication Date


Document Type


Student Type


Degree Name

Materials Science and Engineering (MS)

Department, Program, or Center

School of Physics and Astronomy (COS)


Pratik Dholabhai

Advisor/Committee Member

Michael Pierce

Advisor/Committee Member

Dawn Hollenbeck


RIT – Main Campus

Plan Codes