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Lanthanum nitride (LaN) has attracted research interest in catalysis due toits ability to activate the triple bonds of N$_2$ molecules, enabling efficientand cost-effective synthesis of ammonia from N$_2$ gas. While exciting progresshas been made to use LaN in functional applications, the electronic characterof LaN (metallic, semi-metallic, or semiconducting) and magnitude of its bandgap have so far not been conclusively determined. Here, we investigate theelectronic properties of LaN with hybrid density functional theorycalculations. In contrast to previous claims that LaN is semi-metallic, ourcalculations show that LaN is a direct-band-gap semiconductor with a band-gapvalue of 0.62 eV at the X point of the Brillouin zone. The dispersive characterof the bands near the band edges leads to light electron and hole effectivemasses, making LaN promising for electronic and optoelectronic applications.Our calculations also reveal that nitrogen vacancies and substitutional oxygenatoms are two unintentional shallow donors with low formation energies that canexplain the origin of the previously reported electrical conductivity. Ourcalculations clarify the semiconducting nature of LaN and reveal candidateunintentional point defects that are likely responsible for its measuredelectrical conductivity.

Semiconducting character of LaN: magnitude of the band gap, and origin of the electrical conductivity