Anisotropy of the Stone-Wales Defect and Warping of Graphene Nano-ribbons: A First-principles Analysis

Stone-Wales (SW) defects, analogous to dislocations in crystals, play an important role in mechanical behavior of $sp^2$-bonded carbon based materials. Here, we show using first-principles calculations that a marked anisotropy in the interaction among the SW defects has interesting consequences when such defects are present near the edges of a graphene nano-ribbon: depending on their orientation with respect to edge, they result in compressive or tensile stress, and the former is responsible to depression or warping of the graphene nano-ribbon. Such warping results in delocalization of electrons in the defect states.Comment: 8 page

Prediction of Magnetoelectric Multiferroic Janus Monolayers VOXY(X/Y = F, Cl, Br, or I, and X≠\not=Y) with in-plane ferroelectricity and out-of-plane piezoelectricity

Multifunctional two-dimensional (2D) multiferroics are promising materials for designing low-dimensional multipurpose devices. The key to multifunctionality in these materials is breaking the space-inversion and the time-reversal symmetry, which results in spontaneous electric polarization and magnetization in the same phase. A new class of 2D materials, Janus 2D materials, has emerged, which works on a similar principle of breaking out-of-plane symmetry to invoke new exciting functionalities in the 2D materials, such as an out-of-plane piezoelectric polarization. In this work, a new group of 2D multiferroic Janus monolayers VOXY (X/Y = F, Cl, Br, or I, and X$\not=$Y) is derived by breaking the out-of-plane symmetry in the parent multiferroics VOX$_2$ (X = F, Cl, Br, or I). The structural, magnetic, and ferroelectric properties of multiferroics VOX$_2$ are compared with their Janus derivatives. We calculated in-plane and out-of-plane piezoelectric polarization for VOX$_2$ and VOXY series, where VOFCl, VOFBr, VOFI, and VOClI are found to have significant out-of-plane piezoelectric polarization. Our theoretical work predicts a new series of 2D multiferroic materials and encourages their further investigation for high-performance nanoelectronic devices.Comment: 13 pages, 5 figures, 5 tables, and Supplemental Materia