TY - JOUR
T1 - A first-principles study
T2 - Adsorption of small gas molecules on GeP3 monolayer
AU - Niu, Fanfan
AU - Cai, Miao
AU - Pang, Jiu
AU - Li, Xiaoling
AU - Zhang, Guoqi
AU - Yang, Daoguo
PY - 2019
Y1 - 2019
N2 - Using first-principles calculation, we have studied the adsorption effect of small gas molecules (H2O, CO2, CH4, SO2, H2S, and NH3) on GeP3 monolayer. To determine the most stable adsorption site, five adsorption sites (center, Ge, P, bridge GeP, and bridge PP) were considered in the paper. Through calculations of adsorption energy, adsorption distance, and charge transfer, we preliminarily determined that H2O, CO2, and CH4 were physically adsorbed on GeP3 via weak van der Waals force. However, SO2, H2S, and NH3 were chemically adsorbed on GeP3 with new covalent bonds formed, as concluded by calculations of electron localization function and charge density difference. Gas molecule adsorption can cause significant changes in the band gap of single-layer GeP3, indicating that pristine GeP3 monolayer is sensitive to these gases. In addition, the adsorption energy of the H2O, CO2, and CH4 adsorbed on GeP3 can be tuned effectively by employing an external electric field. Our theoretical studies reveal that GeP3 monolayer is a promising gas-sensitive material used in nanometer devices.
AB - Using first-principles calculation, we have studied the adsorption effect of small gas molecules (H2O, CO2, CH4, SO2, H2S, and NH3) on GeP3 monolayer. To determine the most stable adsorption site, five adsorption sites (center, Ge, P, bridge GeP, and bridge PP) were considered in the paper. Through calculations of adsorption energy, adsorption distance, and charge transfer, we preliminarily determined that H2O, CO2, and CH4 were physically adsorbed on GeP3 via weak van der Waals force. However, SO2, H2S, and NH3 were chemically adsorbed on GeP3 with new covalent bonds formed, as concluded by calculations of electron localization function and charge density difference. Gas molecule adsorption can cause significant changes in the band gap of single-layer GeP3, indicating that pristine GeP3 monolayer is sensitive to these gases. In addition, the adsorption energy of the H2O, CO2, and CH4 adsorbed on GeP3 can be tuned effectively by employing an external electric field. Our theoretical studies reveal that GeP3 monolayer is a promising gas-sensitive material used in nanometer devices.
KW - A first-principles study
KW - Monolayer GeP3
KW - Gas sensor
KW - Electronic properties
UR - http://www.scopus.com/inward/record.url?scp=85062283393&partnerID=8YFLogxK
U2 - 10.1016/j.susc.2019.02.008
DO - 10.1016/j.susc.2019.02.008
M3 - Article
AN - SCOPUS:85062283393
SN - 0039-6028
VL - 684
SP - 37
EP - 43
JO - Surface Science
JF - Surface Science
ER -