Structure and electronic properties of new model dinitride systems: A density-functional study of CN2, SiN2, and GeN2

TL;DR

This study uses density functional theory to investigate the structure and electronic properties of new dinitride compounds CN2, SiN2, and GeN2, revealing their mechanical strength and electronic characteristics.

Contribution

It provides detailed computational analysis of CN2, SiN2, and GeN2 in pyrite structures, highlighting their bonding, electronic gaps, and mechanical properties for the first time.

Findings

CN2 has a bulk modulus of 405 GPa.

SiN2 is a wide band gap insulator.

GeN2 has smaller electronic gaps compared to CN2.

Abstract

The dinitrides CN2, SiN2, and GeN2 in assumed pyrite-type structures are studied by means of density functional theory using both ultrasoft pseudopotentials and the augmented spherical wave (ASW) method. The former two materials constitute the large-x limit of the broader class of CNx and SiNx compounds, which are well known for their interesting mechanical and electronic properties. For CN2 a large bulk modulus B_0 of 405 GPa was determined . While SiN2 is found to be a wide band gap compound, the calculated gaps of CN2 and GeN2 are considerably smaller. The trends in structural and electronic properties as e.g. bond lengths, band gaps and covalency are well understood in terms of the interplay of different types of bonding.