• Corpus ID: 239016045

First principles design of 2 dimensional Nickel dichalcogenide Janus materials NiXY (X,Y=S,Se,Te)

  title={First principles design of 2 dimensional Nickel dichalcogenide Janus materials NiXY (X,Y=S,Se,Te)},
  author={A. Sengupta},
In this work, we propose novel two-dimensional (2D) Janus Ni dichalcogenide materials and explore their feasibility, stability and evaluate their electronic and optical properties with ab-initio calculations. Three unique Janus materials, namely NiSSe, NiSTe and NiSeTe, based on the 2H hexagonal polytype of NiS2, NiSe2 and NiTe2 were proposed. Density functional theory (DFT) calculations, show that among the three proposed NiXY Janus 2D materials, NiSSe had the best energetic and dynamical… 

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