# Strain and Substrate-Induced Electronic Properties of Novel Mixed Anion-Based 2D ScHX2 (X = I/Br) Semiconductors

## TL;DR

This paper explores new 2D materials with mixed anions that can adjust their electronic properties under strain or substrate changes, making them promising for electronics and photocatalysis.

## Contribution

The study introduces and analyzes ScHX2 (X = I/Br) monolayers as novel mixed anion-based 2D semiconductors with tunable electronic properties.

## Key findings

- ScHX2 monolayers are stable and semiconducting with properties comparable to graphene and MoS2.
- Electronic properties of ScHX2 can be tuned via strain and substrate engineering for photocatalytic applications.

## Abstract

Exploration of compounds featuring multiple anions beyond the single-oxide ion, such as oxyhalides and oxyhydrides, offers an avenue for developing materials with the prospect of novel functionality. In this paper, we present the results for a mixed anion layered material, ScHX2 (X: Br, I) based on density functional theory. The result predicted the ScHX2 (X: Br, I) monolayers to be stable and semiconducting. Notably, the electronic and mechanical properties of the ScHX2 monolayers are comparable to well-established 2D materials like graphene and MoS2, rendering them highly suitable for electronic devices. Additionally, these monolayers exhibit an ability to adjust their band gaps and band edges in response to strain and substrate engineering, thereby influencing their photocatalytic applications.