TY - JOUR

T1 - Two-dimensional PdPS and PdPSe nanosheets

T2 - Novel promising sensing platforms for harmful gas molecules

AU - Aasi, Aref

AU - Mortazavi, Bohayra

AU - Panchapakesan, Balaji

N1 - Funding Information: B.M. appreciates the funding by the Deutsche Forschungsgemeinschaft under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID: 390833453). B. M is greatly thankful to the VEGAS cluster at Bauhaus University of Weimar for providing the computational resources.

PY - 2022/3/30

Y1 - 2022/3/30

N2 - Motivated by the latest experimental advances in the fabrication of penta-PdPS and penta-PdPSe layered materials, in this work we theoretically explore the PdPS and PdPSe monolayers as novel platforms for the detection of harmful gas molecules, including CO, CO2, NH3, NO, and NO2. We found that PdPS and PdPSe monolayers are stable semiconductors. Next, we systematically assessed the most favorable adsorption configurations and examined the electronic properties of gas-adsorbed PdPS/PdPSe monolayers. It is manifested that CO, CO2, and NH3 gas molecules are physisorbed on the PdPS, and PdPSe monolayers, while upon the adsorption of NO, and NO2, the electronic structure changes significantly. It is moreover realized that after adsorption of NO, and NO2, respectively, over the PdPS monolayers energies of 0.98, 1.01 eV are released, and over PdPSe energies of 1.12, and 1.21 eV are emitted. According to calculated recovery time, the PdPS platform yields a quick recovery after exposure to NO, and NO2 with times of 4.33 and 11.9 s, respectively, at room temperature and under UV light. PdPSe monolayers exhibits a recovery time of 1.74 s at 498 K and under visible light after interaction with NO2. Our study results suggest that PdPS and PdPSe nanosheets are eminently promising for detecting NO2 molecule.

AB - Motivated by the latest experimental advances in the fabrication of penta-PdPS and penta-PdPSe layered materials, in this work we theoretically explore the PdPS and PdPSe monolayers as novel platforms for the detection of harmful gas molecules, including CO, CO2, NH3, NO, and NO2. We found that PdPS and PdPSe monolayers are stable semiconductors. Next, we systematically assessed the most favorable adsorption configurations and examined the electronic properties of gas-adsorbed PdPS/PdPSe monolayers. It is manifested that CO, CO2, and NH3 gas molecules are physisorbed on the PdPS, and PdPSe monolayers, while upon the adsorption of NO, and NO2, the electronic structure changes significantly. It is moreover realized that after adsorption of NO, and NO2, respectively, over the PdPS monolayers energies of 0.98, 1.01 eV are released, and over PdPSe energies of 1.12, and 1.21 eV are emitted. According to calculated recovery time, the PdPS platform yields a quick recovery after exposure to NO, and NO2 with times of 4.33 and 11.9 s, respectively, at room temperature and under UV light. PdPSe monolayers exhibits a recovery time of 1.74 s at 498 K and under visible light after interaction with NO2. Our study results suggest that PdPS and PdPSe nanosheets are eminently promising for detecting NO2 molecule.

KW - 2D material

KW - Adsorption

KW - Density functional theory (DFT)

KW - Gas sensing

KW - PdPSe monolayer

UR - http://www.scopus.com/inward/record.url?scp=85121564049&partnerID=8YFLogxK

U2 - 10.1016/j.apsusc.2021.152115

DO - 10.1016/j.apsusc.2021.152115

M3 - Article

AN - SCOPUS:85121564049

VL - 579

JO - Applied surface science

JF - Applied surface science

SN - 0169-4332

M1 - 152115

ER -