activity
20142021
most citedDensity-functional calculations of multivalency-driven formation of Te-based monolayer materials with superior electronic and optical properties

566 citations · 1.1k across the 10 of their papers we have counts for

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physics.comp-ph2015★ 160 cited

Atomically thin binary V-V compound semiconductor: a first-principles study

Weiyang Yu, Zhili Zhu, Chun-Yao Niu +2

Searching the novel 2D semiconductor is crucial to develop the next-generation low-dimensional electronic device. Using first-principles calculations, we propose a class of unexplo…

physics.comp-ph2014★ 122 cited

Anomalous doping effect in black phosphorene from first-principles calculations

Weiyang Yu, Zhili Zhu, Chun-Yao Niu +3

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phospho…