Graphene-Hexagonal Boron Nitride Work Function Response to Uniform Planar Deformations: An ab initio DFT Study

Abstract

A two-dimensional hybrid material with graphene and hexagonal boron (h-BN) domain is considered as viable material for future generations of flexible electronic devices due to the tunable band gap, excellent mechanical and thermal properties. There is a growing interest that this hybrid material could be used for low contact barrier electrodes and various field emitting devices yet no report till date as presented the work function of the material. Tuning the work function is a known approach to reduce the contact barriers and obtain electrodes with low contact resistance. In this work, we calculated, using density functional theory, the stability, band gap, and work function of a 2D hybrid material in which graphene (h-BN) is embedded h BN (graphene). We achieved band gap tuning by varying the graphene (h-BN) domain in h-BN (graphene), while the work function was engineered by applying uniform strains to the most stable form of the hybrid material. The cohesive energy results show that the hybrids are stable with respect to pristine h-BN.