Computational discovery of diverse functionalities in two-dimensional square disulfide monolayers: auxetic behavior, high curie temperature ferromagnets, electrocatalysts, and photocatalysts
Yu Liu, Wenlong Li, Fengyu Li, Zhongfang Chen
Abstract
By means of systematic density functional theory (DFT) computations, we identified 12 stable two-dimensional (2D) disulfide monolayers featuring a square lattice from a pool of 68 candidate monolayers.
Topics & Concepts
MonolayerCurie temperatureDensity functional theoryFerromagnetismMaterials scienceSquare latticeDisulfide bondSquare (algebra)ComputationCondensed matter physicsLattice constantNanotechnologyComputational chemistryChemistryComputer scienceOpticsMathematicsPhysicsGeometryAlgorithmIsing modelBiochemistryDiffraction2D Materials and ApplicationsMXene and MAX Phase MaterialsPerovskite Materials and Applications