Twist Angle, Strain, Corrugation and Moire Unit cell in Twisted Bilayer Graphene

TL;DR

This study explores the relationship between moire patterns, twist angles, strain, and corrugation in commensurate twisted bilayer graphene, providing computational tools and insights into their intrinsic properties and experimental correlations.

Contribution

Developed computational codes to simulate carbon atom positions in twisted bilayer graphene and analyzed the intrinsic strain and moire pattern variations.

Findings

Apparent moire period can differ from actual period in many twist angles.

Multiple similar apparent moire periods indicate intrinsic strain and symmetry breaking.

Calculated apparent strain aligns well with experimental data.

Abstract

This work put forward a comprehensive study of moire pattern in commensurate twisted bilayer graphene (TBG) to determine the connection of moire period with corresponding twist angle. Using the understanding of moire pattern, computational codes are developed to simulate the planar positions of carbon atoms lying in a large specimen of commensurate twisted bilayer graphene (CTBG) with any commensurate twist angle. With the help of simulated moire patterns of CTBG it is demonstrated that for many commensurate twist angles the apparent moire period may be quite different from the actual moire period, and the same moire pattern may have multiple slightly different values of the apparent moire period. These multiple slightly different values of the apparent moire period show that strain and broken rotational symmetry in moire pattern of CTBG are intrinsic. From various values of apparent moire period, the apparent strain in moire pattern of CTBG is calculated for many commensurate twist angles; the calculated values of apparent strain are in good agreement with experimentally reported values. Taking some insight from available experimental data related to twisted bilayer graphene systems and conventional bilayer graphene systems, corrugation in CTBG is modelled and incorporated with the simulated positions of carbon atoms.