LAUSR

We apply an alloying strategy to single-layer PtN2 and PtP2, aiming to obtain a single-layer Pt–P–N alloy with a relatively low formation energy with reference to its bulk structure. We perform structure search based on a cluster-expansion method and predict single-layer and bulk PtPN consisting of pentagonal networks. The formation energy of single-layer PtPN is significantly lower in comparison with that of single-layer PtP2. The predicted bulk structure of PtPN adopts a structure that is similar to the pyrite structure. We also find that single-layer pentagonal PtPN, unlike PtN2 and PtP2, exhibits a sizable, direct PBE band gap of 0.84 eV. Furthermore, the band gap of single-layer pentagonal PtPN calculated with the hybrid density functional theory is 1.60 eV, which is within visible light spectrum and promising for optoelectronics applications. In addition to predicting PtPN in the 2D and 3D forms, we study the flexural rigidity and electronic structure of PtPN in the nanotube form. We find that single-layer PtPN has similar flexural rigidity to that of single-layer carbon and boron nitride nanosheets and that the band gaps of PtPN nanotubes depend on their radii. Our work shed light on obtaining an isolated 2D planar, pentagonal PtPN nanosheet from its 3D counterpart and on obtaining 1D nanotubes with tunable band gaps.