Effect of surface relaxation and inter-layer interaction on electronic properties of lattice-matched 2D/3D Heterostructures: A first-principles study

Transition metal dichalcogenide two-dimensional (2D) materials have shown great potential as next-generation materials for the post-Si era mainly due to their layer-dependent electronic and optical properties. Using these features of 2D materials, many exploratory devices using small-scale exfoliated samples have been designed and studied. Transfer-free large scale growth of 2D materials, however, remains elusive. However, recent large scale growth efforts focusing on defect-free growth of atomically thin 2D materials on 3D substrates such as SiO$_{\mathrm{2\thinspace }}$[1], SiC [2], and GaN [3, 4] have shown some early promise for technologically relevant 2D on 3D growth. Most of these experimental studies highlight the importance of bulk-like surface relaxation in 3D substrates and strong 2D/3D surface interactions during growth. Motivated by these recent experimental advancements, we performed a theoretical/computational study of 2D (MoS$_{\mathrm{2}})$/3D (GaN) heterostructure using a first-principle calculation. An attempt will be made to establish a structure-property relationships in the MoS$_{\mathrm{2}}$/GaN heterostructures by correlating the MoS$_{\mathrm{2}}$-GaN surface interaction and the electronic properties such as band gap and work-function.1. ACS Nano 2016, 10, 2819-2826; 2. Appl. Phys. Lett 105, 203404, 2014; 3. ACS Nano 2016, 10, 3580-3588; 4. ACS Appl. Mater. Interfaces 2016, 8, 20267$-$20273.