Strong interlayer interaction in two-dimensional layered PtTe2

We investigate the interlayer interaction in the two-dimensional (2D) PtTe2 by using first-principles calculations. As the number of layers increases, the band gap decreases to 0 ​eV, resulting in a transition from semiconductor to semi-metal. The band gap is decreased due to the splitting of the band, causing the anti-bonding state to move toward the Fermi level. Our research exhibits that there is an interaction between adjacent layers, which...