• 文献标题:   Highly selective formaldehyde sensor using silicon doped graphene: A theoretical study
  • 文献类型:   Article
  • 作  者:   YANG LW, XIAO W, WANG JW, LI XW, WANG LG
  • 作者关键词:   formaldehyde sensing, graphene, firstprinciples calculation, selective adsorption, currentvoltage curve
  • 出版物名称:   MATERIALS TODAY COMMUNICATIONS
  • ISSN:  
  • 通讯作者地址:  
  • 被引频次:   4
  • DOI:   10.1016/j.mtcomm.2022.103452 EA APR 2022
  • 出版年:   2022

▎ 摘  要

One of the most challenging issues for a gas sensor is to achieve high selectivity when detecting the presence of particular gases in media mixed with other gases. A straightforward solution is to develop the sensing materials that can discriminate among several analytes in a mixture. Here we perform first-principles calculations for the adsorptions of common air pollutants and typical volatile organic compounds on Si-doped graphene and find that the adsorption strength of formaldehyde molecule is much stronger than those for other gas molecules. We further calculate the current-voltage curves by the nonequilibrium Green's function method. The electronic transport results show that the average responses of nano-sensors constructed from Si-doped graphene are 29.3% and 27.9% along the armchair and zigzag directions, respectively. The present study indicates that Si-doped graphene can be potentially applied to formaldehyde gas sensing with high selectivity and sensitivity.