Properties of atomic intercalated boron nitride K4 type crystals

TL;DR

This study investigates the stability and electronic properties of various atomic intercalated boron nitride K4 crystals using first-principles calculations, identifying stable compounds and their metallic or semiconducting nature.

Contribution

It provides a comprehensive stability analysis of multiple intercalated boron nitride K4 structures and characterizes their electronic properties, highlighting new stable compounds.

Findings

NaBN, MgBN, GaBN, FBN, and ClBN are stable structures.

NaBN, GaBN, FBN, and ClBN are metallic.

MgBN is semiconducting.

Abstract

The stability of atomic intercalated boron nitride K4 crystal structures, XBN (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by the geometric optimization and frozen phonon calculations based on the first principles calculations. NaBN, MgBN, GaBN, FBN and ClBN are found to be stable. NaBN, GaBN, FBN and ClBN are metallic, whereas MgBN is semiconducting.