电子学报2025，Vol.53Issue(3)：800-810,11.DOI:10.12263/DZXB.20240987
Ge掺杂磷烯材料吸附气体分子的第一性原理研究
First Principles Study on the Adsorption of Gas Molecules on Ge Doped Phosphorene Materials
摘要
Abstract
Through first-principles calculations,we systematically investigate the adsorption performance of mole-cules such as NO2,NO,CO,CO2,CH4 and SO2 on Ge-doped phosphorene by optimizing geometric structures and analyzing corresponding electronic properties.The adsorption positions of these molecules on the material surface are identified,and the most stable adsorption configurations are determined.The study reveals that Ge-doped phosphorene exhibits strong ad-sorption capabilities toward molecules such as NO2,NO,CO,CO2,CH4 and SO2,indicating its potential application pros-pects in gas molecule adsorption.Furthermore,the influence of Ge doping on the electronic structure of the material is ex-plored.Results demonstrate that Ge doping introduces new energy levels,which modify the conductive properties of the ma-terial and consequently regulate the interactions between adsorbed molecules and the substrate.This provides a theoretical foundation for understanding the adsorption mechanisms of gas molecules on Ge-doped phosphorene.In summary,this work highlights the superior performance of Ge-doped phosphorene in adsorbing molecules such as NO2,NO,CO,CO2,CH4 and SO2,while offering theoretical insights into its potential applications in gas adsorption and related fields.These findings hold significant implications for developing novel high-efficiency adsorption materials to address environmental and energy challenges.关键词
磷烯/第一性原理/气体传感器/掺杂/气敏性能/二维材料Key words
phosphorene/first-principles/gas sensors/doping/gas sensing property/two dimensional materials分类
信息技术与安全科学引用本文复制引用
俞冯,李卫,任青颖,李金泽,许巍,许杰..Ge掺杂磷烯材料吸附气体分子的第一性原理研究[J].电子学报,2025,53(3):800-810,11.基金项目
江苏省高等学校自然科学研究重大项目(No.20KJA510001) （No.20KJA510001）
江苏省"六大人才"高峰高层次人才计划 （）
江苏省高校青蓝工程中青年学术带头人计划 Major Project of Natural Science Research in Universities of Jiangsu Province(No.20KJA510001) （No.20KJA510001）
"Six Talents"High-Level Talent Program of Jiangsu Province （）
the Young and Middle-aged Academic Leader Program of Jiangsu University Blue Project （）
