# The Doping effect of Chalcogen on the Two-Dimensional Ferromagnetic Material Chromium Tribromide

## TL;DR

This study uses first-principles calculations to explore how chalcogen doping affects the magnetic and electronic properties of monolayer CrBr3, revealing potential for enhanced optoelectronic applications.

## Contribution

It systematically examines chalcogen doping effects on CrBr3, identifying stable ferromagnetic semiconductors and their optical and magnetic property modifications.

## Key findings

- Chalcogen doping introduces new bands reducing the bandgap.
- Magnetic moments decrease with increased S doping.
- Doped CrBr3 maintains ferromagnetic semiconducting behavior under strain.

## Abstract

Recently the discovery of magnetic order in two-dimensional monolayer chromium trihalides opens the new research field in two-dimensional materials. We use first-principles calculations to systematically examine the doping effect of chalcogen on CrBr3. In the case of S-doping, four stable configurations, Cr2Br5S, Cr2Br4S2-A, Cr2Br4S2-B and Cr2Br3S3-A, are predicted to be ferromagnetic semiconductors. It is found that the new bands appearing in the original bandgap are made up of S-p and Cr-d-egorbits, lead to the obvious reduce of bandgap and the enhanced optical absorption in the visible range. Due to the decrease of valence electron after chalcogen doping, the magnetic moment also decreases with the increase of S atoms, and the character of ferromagnetic semiconductor is always hold in a wide range of strain. The results shown that monolayer CrBr3with chalcogen doping supply a effectual way to control the magnetism and extend the optoelectronic applications.