# A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory

## TL;DR

This study uses density-functional theory to analyze how the structural and electronic properties of MoS2 monolayer nanoflakes vary with size, revealing stability trends and effects of passivation relevant for nano-engineering.

## Contribution

It provides detailed insights into size-dependent properties and passivation effects of MoS2 nanoflakes, advancing understanding for nano-electronic applications.

## Key findings

- Zigzag edges are most stable in MoS2 nanoflakes.
- Larger nanoflakes exhibit increased stability.
- Passivation increases HOMO-LUMO gaps and stability.

## Abstract

Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS$_{2}$ monolayer rhombic nanoflakes using density-functional theory on structures of size up to Mo$_{35}$S$_{70}$ (1.74~nm). We investigate the structural and electronic properties as functions of the lateral size of the nanoflakes, finding zigzag is the most stable edge configuration, and that increasing size is accompanied by greater stability. We also investigate passivation of the structures to explore realistic settings, finding increased HOMO-LUMO gaps and energetic stability. Understanding the size-dependent properties will inform efforts to engineer electronic structures at the nano-scale.