Prediction of structured void-containing 1T-PtTe2 monolayer with potential catalytic activity for hydrogen evolution reaction
Lei Bao1, Zhang Yu-Yang1, 2, Du Shi-Xuan1, 2, 3, †
       

Atomic structures of void-containing 1T-PtTe2 monolayer. (a) Top and side view of Pt4Te7, in which one Te atom in the first atomic layer is removed in a 2 × 2 supercell, making the first layer looks like a Kagome pattern. (b) Top and side view of α-Pt4Te6, in which one Te atom from the first layer and one nearest-neighbor Te atom from the third layer are removed in a supercell. (c) Top and side view of β-Pt4Te6, in which two Te atoms from the first layer are removed in a supercell. (d) Top and side view of γ-Pt4Te6, in which one Te atom from the first layer and one next nearest-neighboring Te atom from the third layer are removed in a supercell. The supercell is shown in a black box. The Te atoms in the first and third atomic layers are represented by light orange and dark orange, respectively. The Pt atoms in the second atomic layer are represented by blue. For clarity, the atoms in the first atomic layer magnified, while the side view only shows the nearby atoms containing voids.