The high spontaneous polarization in scandium-doped AlN
(ScAlN)
is being actively investigated for applications to various electronic
devices. In this study, spontaneous polarization of ytterbium-doped
AlN (Yb
x
Al1–x
N) was investigated by first-principles calculations. The magnitude
of spontaneous polarization increases with increasing Yb concentration
and reaches the maximum value of −0.3 C/m2 at x = 0.5, which is comparable with that of ScAlN. Moreover,
the results revealed the correlation between the lattice-constant
ratio (c/a) of the wurtzite structure
and spontaneous polarization. The value of spontaneous polarization
is affected by the length of the Yb–N bonds along the c-axis in the wurtzite structure. The shorter Yb–N
bonds compared with Al–N bonds and higher Born effective charge
of Yb compared with Al are considered to be the main factors for the
high spontaneous polarization of YbAlN. The polarization-induced electron
sheet charge in YbAlN/GaN heterostructures is estimated to be comparable
with that in ScAlN/GaN. These results suggest that YbAlN is a promising
barrier layer for GaN-based high-electron-mobility transistors. At
low Yb concentration, the lattice mismatch between Yb
x
Al1–x
N and the
GaN buffer layer is very small. The polarization-induced interface
sheet charge is affected by the sum of the spontaneous and piezoelectric
polarization. In the case of YbAlN/GaN, the piezoelectric polarization
is suppressed to a low level, and the effect of spontaneous polarization
increases and leads to higher polarization-induced interface sheet
charge.