Ni doping effect on the electronic and sensing properties of 2D SnO_2

摘要

In the present work using state of art first principles calculations under the frame work of density functional theory the effect of Nickel (Ni) doping on electronic as well as sensing properties of most stable two dimensional (2D) T-SnO_2 phase towards ethanol (C_2H_5OH) has been observed. It has been found that Ni atom when dope on T-SnO_2 causes prominent decrement in the band gap from 2.26 eV to 1.48 eV and improves the sensing phenomena of pristine T-SnO_2 towards C_2H_5OH by increasing the binding energy from -0.18eV to -0.93eV. The comparative analysis of binding energy shows that Ni improves the binding of C_2H_5OH by 5.16 times the values for pristine T-SnO_2. The doping of Ni into 2D T-SnO_2 reduces the band gap through lowering of the conduction band minimum, thereby increasing the electron affinity which increases the sensing performance of T-SnO_2. The variation in the electronic properties after and before the exposure of ethanol reinforced to use Ni:SnO_2 nano structure for sensing applications. The results indicate that the Ni doped T-SnO_2 can be utilized in improved optoelectronic as well as sensor devices in the future.