The electronic attributes and energetics of ε-arsenene nanosheet (ε-As) are explored with regard to the density functional theory basis. Initially, based on formation energy (−3.715 eV/atom), we ensured the structural firmness of ε-As. The ε-As is used as a base substrate to adsorb nucleobases viz., adenine (A), guanine (G), thymine (T), cytosine (C) & uracil (U). The surface adsorption of nucleobases on ε-As is analysed based on band structure, the density of states, adsorption energy, energy gap variation & charge transfer. Besides, we observed the exothermic nature of binding energy (ranging from −0.453 eV to −0.819 eV) upon nucleobase adsorption on ε-As. Also, the energy gap variation & charge transfer takes place owing to adsorption of nucleobases on the ε-As sheet. The present report reveals the adsorption of nucleobases on ε-arsenene nanosheet.

关于密度泛函理论基础，探讨了ε-砷纳米片（ε-As）的电子属​​性和能量学。最初，基于形成能（-3.715 eV /原子），我们确保了ε-As的结构牢固性。ε-As用作吸附核碱基的基础底物，即腺嘌呤（A），鸟嘌呤（G），胸腺嘧啶（T），胞嘧啶（C）和尿嘧啶（U）。基于能带结构，态密度，吸附能，能隙变化和电荷转移，分析了核碱基在ε-As上的表面吸附。此外，我们观察到核碱基吸附在ε-As上时结合能的放热性质（从-0.453 eV到-0.819 eV）。而且，由于核碱基在ε-As片上的吸附，能隙变化和电荷转移发生。