Dielectric Behavior And Blocking Temperature Insights In Graphdiyne Nanolattice <i>via</i> Monte Carlo Method

Abstract

This study investigates the dielectric behavior and phase transitions of a Graphdiyne ferrielectric nanolattice using Monte Carlo simulations. The model explores how exchange coupling interactions, the crystal field and an external electric field affect the blocking temperature ([Formula: see text], which marks the transition between ferrielectric and superparaelectric phases. The main novelty lies in revealing how these parameters can be tuned to predict and control dielectric stability in 2D materials. The results show an almost linear increase in [Formula: see text] with stronger coupling and external field, while the crystal field exhibits a non-monotonic effect. These predictive insights support future experimental work and the design of next-generation dielectric-based nanoelectronic and energy storage devices.