First-Principles Study of Gas Molecule Adsorption on C-doped Zigzag Phosphorene Nanoribbons

Mengqiu Long,Shuai Yang,Xueqiong Dai,Tong Chen,Zhiyong Wang,Jianrong Xiao

doi:10.3390/coatings9110763

Abstract

Phosphorene, due to its large surface-to-volume ratio and high chemical activity, shows potential application for gas sensing. In order to explore its sensing performance, we have performed the first-principles calculations based on density functional theory (DFT) to investigate the perfect and C-doped zigzag phosphorene nanoribbons (C-ZPNRs) with a series of small gas molecules (NH3, NO, NO2, H2, O2, CO, and CO2) adsorbed. The calculated results show that NH3, CO2, O2 gas molecules have relatively larger adsorption energies than other gas molecules, indicating that phosphorene is more sensitive to these gas molecules. For C-ZPNRs configuration, the adsorption energy of NO and NO2 increase and that of other gas molecules decrease. Interestingly, the adsorption energy of hydrogen is −0.229 eV, which may be suitable for hydrogen storage. It is hoped that ZPNRs may be a good sensor for (NH3, CO2 and O2) and C-ZPNRs may be useful for H2 storage.

Highlights

As an important 2D material, when phosphorene is exposed to the air, it will be unstable and it has an inherent, direct and appreciable band gap [1]
We have investigated the sensing properties of perfect and C-doped zigzag phosphorene nanoribbons (ZPNRs) for seven gas molecules (NH3, CO, CO2, H2, O2, NO, and NO2 )
In order to provide a more obvious comparison, we have investigated the perfect phosphorene with gas molecules adsorbed

Summary

Introduction

As an important 2D material, when phosphorene is exposed to the air, it will be unstable and it has an inherent, direct and appreciable band gap [1]. It has attracted extensive research owing to its ambipolar behavior with drain current modulation up to ~105 and a field effect mobility value up to 1000 cm2 ·V−1 ·s−1 at room temperature [2] It has a considerable band gap that varies from 1.5 eV to 0.3 eV depending on the number of layers and the strain within the layer [1,3,4,5,6,7,8,9,10,11]. Phosphorene has linear dichroism and direction-dependent phononic anharmonicity because its electronic [1,12,13,14,15] and optical [9,16] properties are highly anisotropic. Two-dimensional materials have been proved to be suitable for gas sensing due to their large surface-to-volume ratio [20,21]

Methods

Results

Conclusion