Geometric, Electronic and Optical Properties of Pt-Doped C<sub>3</sub>N Monolayer Upon NO<sub>x</sub>Adsorption: A DFT Study
Hao Cui, Pengfei Jia, Xiaoyan Peng, Xiaofang Hu
Abstract
C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> N monolayer is reported with comparable and even more desirable sensing behavior upon small gas molecules in comparison to graphene. In this work, we proposed Pt-doped C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> N monolayer as a desirable 2D sensing nanomaterials for NO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><i>x</i></sub> detection by DFT method. The Pt atom tends to be doped on the <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\text{B}_{C-C}$ </tex-math></inline-formula> site of C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> N surface, making little effect on the bandgap but changing the indirect semiconducting property on the other hand. Pt-C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> N monolayer behaves more admirable performance upon NO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> adsorption than NO, but both systems are identified as chemisorption with <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$E_{ad}$ </tex-math></inline-formula> of −2.25 and −1.99 eV, and <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$Q_{T}$ </tex-math></inline-formula> of −0.344 and −0.083 e, respectively. The metallic property is determined in both systems given the calculated zero bandgap, which will increase the electrical conductivity of Pt-C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> N monolayer largely after adsorption of NO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><i>x</i></sub> gases. This is the basic sensing mechanism for Pt-C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> N monolayer upon NO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><i>x</i></sub> detection. In the meanwhile, the desirable changes of WF and dielectric function in NO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><i>x</i></sub> systems verify the potential of Pt-C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> N monolayer for NO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><i>x</i></sub> detection through field effect transit or optical devices. Our calculations could be meaningful to exploit novel 2D nanomaterial for sensing NO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><i>x</i></sub> in order to monitor toxic gases in our environment.