4 papers
The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains
Seho Yi, Zhili Zhu, Xiaolin Cai +2
Bulk tellurium (Te) is composed of one-dimensional (1D) helical chains which have been considered to be coupled by van der Waals (vdW) interactions. However, based on first-princip…
Density-functional calculations of multivalency-driven formation of Te-based monolayer materials with superior electronic and optical properties
Zhili Zhu, Xiaolin Cai, Chunyao Niu +6
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practica…
Tellurene-a monolayer of tellurium from first-principles prediction
Z. Zhu, C. Cai, C. Niu +5
A two dimensional (2D) Group-VI Te monolayer, tellurene, is predicted by using the first-principles calculations, which consists of planner four-membered and chair-like six-membere…
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…