Electronic and magnetic properties of two-dimensional Li$_{3}$N

TL;DR

This study uses first-principles calculations to explore the electronic and magnetic properties of a hypothetical 2D Li3N structure, revealing potential for tunable conductivity and magnetism through hydrogenation and vacancies.

Contribution

It introduces a novel 2D Li3N structure and demonstrates how hydrogenation and vacancies can modify its electronic and magnetic properties.

Findings

Hydrogenation can turn the structure from a wide-gap semiconductor to a metal.

Introducing hydrogen vacancies induces a magnetic moment of 1 μB.

The structure's properties are tunable via chemical modifications.

Abstract

Using first-principles plane-wave calculations study of electronic and magnetic properties of hypothetical two-dimensional structure of Li$_{2}$N compound have been conducted. Calculations show, that electronic properties of this this structure can be inflenced by hydrogenation, which may change the system from wide-gap semiconductor to metal. Also, non-zero magnetic moment, equal to 1 $\mu_{B}$ can be generated by intruduction of H vacanies in hydrogenated structure.