Structural, electronic, and polarization properties of YN and LaN

Abstract

ScN has attracted great attention for its electronic properties and its ability to enhance polarization of AlN; however, its sister compounds, YN and LaN, remain much less studied. Here, we use first-principles calculations to evaluate YN and LaN in their cubic and hexagonal phases. Rocksalt YN and LaN are semiconductors, although we show that LaN differs from ScN and YN in having a direct band gap, which we attribute to its weaker $p\text{\ensuremath{-}}p$ coupling. Both have low electron effective masses. In addition to their rocksalt structures, we evaluate the layered hexagonal and wurtzite phases of YN and LaN. For YN, the wurtzite phase cannot be stabilized, and hexagonal YN is higher in energy than rocksalt YN. In contrast, for LaN, the wurtzite phase is favored, and it is comparable in energy to rocksalt LaN. Wurtzite LaN has a polarization of $0.608\phantom{\rule{0.28em}{0ex}}\mathrm{C}/{\mathrm{m}}^{2}$ (referenced to the centrosymmetric layered hexagonal phase), and a high piezoelectric coefficient ${e}_{33}=1.78\phantom{\rule{0.16em}{0ex}}\mathrm{C}/{\mathrm{m}}^{2}$. Interestingly, we find that the polarization of wurtzite LaN may be reversible; we find a relatively small switching barrier of 0.06 eV per formula unit, offering the potential for its use as a ferroelectric. Since wurtzite LaN is closely lattice matched to InP, we investigate a heterostructure between (0001) wurtzite LaN and (111) zinc-blende InP, and find the polarization discontinuity would yield a bound charge of $1.3\ifmmode\times\else\texttimes\fi{}{10}^{14}\phantom{\rule{0.16em}{0ex}}e/{\mathrm{cm}}^{2}$, offering the potential for novel electronic applications such as tunnel junctions. Our results compare and contrast ScN, YN, and LaN, and highlight the potential of these materials for adoption in electronic and ferroelectric devices.