# First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides

## TL;DR

This study uses first-principles calculations to analyze how bending affects the mechanical and electronic properties of various transition metal dichalcogenide monolayers, revealing tunable electronic features and non-uniform strain profiles.

## Contribution

It provides a detailed first-principles analysis of the mechanical and electronic responses of TMD monolayers under bending, highlighting property variations and potential for functionalization.

## Key findings

- Bending stiffness varies across transition metal groups, with an exception for PdTe2.
- Mechanical bending causes non-uniform local strain profiles.
- Bending tunes thickness, charge distribution, and band structure of TMD monolayers.

## Abstract

The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly constrained and appropriately normed (SCAN) meta-GGA (MGGA). SCAN provides an accurate description of the phase stability of the TMD monolayers. Our calculated lattice parameters and other structural parameters agree well with experiment. We find that bending stiffness (or flexural rigidity) increases as the transition metal group goes from IV to X to VI, with the exception of PdTe$_2$. Variation in mechanical properties (local strain, physical thickness) and electronic properties (local charge density, band structure) with bending curvature is discussed. The local strain profile of these TMD monolayers under mechanical bending is highly non-uniform. The mechanical bending tunes not only the thickness of the TMD monolayers but also the local charge distribution as well as the band structures, adding more functionalization options to these materials.