Penta-BCN is explored as anode materials for Mg ion batteries using DFT.The phonon and AIMD simulations shows that the penta-BCN is dynamically and thermally stable material.Penta-BCN stored a maximum of 22 Mg ions, the theoretical capacity is 1778.79m Ah/g, with 0.28eV barrier and 0.17V ...
We performed first-principles density functional theory (DFT) calculations on Ni-doped penta-BCN (p-BCN) with different feasible doping configurations, and compared the results with the pristine counterpart. All the variants of the doped structures are structurally and mechanically stable, with the B...
Monolayer penta-BCN: A promising candidate for harmful gases detectionMeiqi Wei aXilong Dou aLiang Zhao aJiguang Du bGang Jiang a
Enhanced Optoelectronic and Elastic Responses in Fluorinated Penta-BCNdoi:10.2139/ssrn.3977355Density functional theoryStrain effectStructural and electronic propertiesOptical propertiesSurface passivation in two-dimensional (2D) materials is one of the best approaches to modulate the structural, dynamical, and...
Most importantly, our predictions on p-BCN show excellent optical response such as good static dielectric constant and refractive index, strong optical absorption (up to 1.08×105cm1in VR and 7.01×105cm1in UV) with small energy loss and reflectance both appearing in visible and ultraviolet ...