Abstract
A recent theoretical work predicted the orthorhombic phase of the V
2
P
2
sheet with the half-metallic electronic property using a linear combination of atomic orbitals (LCAO) basis set based on density functional theory (DFT). However, in the plane-wave DFT method, the tetragonal (t) V
2
P
2
phase is the ground state structure. The total energy of the optimized tetragonal V
2
P
2
is 0.91 eV per cell lower than that of the orthorhombic phase. Herein, we investigated the effects of Hubbard U correction onthe electronic, magnetic, and adsorption properties of the t-V
2
P
2
sheet. The t-V
2
P
2
sheet is found to be dynamically and mechanically stable. The t-V
2
P
2
sheet prefers an antiferromagnetic ground state with an indirect narrowed bandgap of 0.23 eV. The estimated electron mobility in the t-V
2
P
2
sheet at room temperature is approximately 24 times that of a hole. The t-V
2
P
2
sheet exhibits a sizable magnetic anisotropy (MAE) of 69.63 μeV per V atom with in-plane magnetization. Mean-field approximation based on the 2D classical Heisenberg model predicts a high Néel temperature (
T
N
) of the t-V
2
P
2
sheet up to 1263 K. The Li atom adsorption on the t-V
2
P
2
sheet shows a transition from semiconductor to metal. Also the Li–V
2
P
2
system has a residual integer magnetic moment of 1
μ
B
. Due to strong steric coulomb repulsion, the minimum diffusion energy barrier (
E
a
) for the Li-ion on the t-V
2
P
2
surface is high enough to make the Li atom immobile. Our findings demonstrate the potential of the t-V
2
P
2
sheet for antiferromagnetic spintronics and sensing applications.