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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-membered rings arranged alternately in a 2D lattice. The phonon spectra calculations, combined with ab initio molecular dynamics (MD) simulations, demonstrate that tellurene is kinetically very stable. The tellurene shows a desirable direct band gap of 1.04 eV and its band structure can be effectively tuned by strain. The effective mass calculations imply that tellurene should also exhibit a relatively high carrier mobility, e.g. compared with MoS2. The significant direct band gap and the high carrier mobility imply that tellurene is a very promising candidate for a new generation of nanoelectronic devices.
First-principles calculations within density functional theory (DFT) have been carried out to investigate the adsorption of various gas molecules including CO, CO2, NH3, NO and NO2 on MoS2 monolayer in order to fully exploit the gas sensing capabilit
Recent discovery of topological superconductors (TSCs) has sparked enormous interest. Realization of TSC requires a delicate tuning of multiple microscopic parameters, which remains a great challenge. Here, we develop a first-principles approach to q
Two-dimensional (2D) multiferroics exhibit cross-control capacity between magnetic and electric responses in reduced spatial domain, making them well suited for next-generation nanoscale devices; however, progress has been slow in developing material
Using first-principles calculations we predict that $mathrm{TiRhAs}$, a previously synthesized compound, is a Dirac nodal line (DNL) semimetal. The DNL in this compound is found to be protected both by the combination of inversion and time-reversal s
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of first princ