Yawei Dai

TL;DR: The particle-swarm optimization method is used in combination with first-principles density functional theory calculations to predict a new category of 2D monolayers named tellurene, composed of the metalloid element Te, with stable 1T-MoS_{2}-like (α-Te), and metastable tetragonal (β-Te) and 2H-Mo

TL;DR: An experimental study of epitaxial Te deposited on highly oriented pyrolytic graphite (HOPG) by molecular-beam epitaxy using density functional theory calculations reveals rectangular surface cells with the cell size consistent with the theoretically predicted β-tellurene.

TL;DR: In this article, the single-, double-, and triple-atomic Cu embedded graphdiyne (Cu1-3@GDY) complexes have been systematically modeled by first-principles computations to evaluate the corresponding electric structures and catalytic performance.

TL;DR: In this article, the geometric constructions, electronic structures, and CO2RR catalytic performance of boron-and nitrogen-doped graphdiyne anchoring a single Cu atom were systematically investigated.

TL;DR: In this paper, the electronic and magnetic properties of intrinsic defects including point defects and boundaries in monolayer MoTe2 were studied by means of first-principles calculations based on density functional theory.