The interaction of two-dimensional P2SiS nanosheet with environmental toxic NCG molecules for sensor application: A DFT study

Vipin Kumar, Amreen Bano, Kaptan Rajput, Debesh R. Roy

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


Gas sensors are vital ingredient substances for the detection of gas molecules on two-dimensional material due to their high surface-to-volume ratios. In this context, we have performed the environmentally toxic gas molecules sensing properties for NCG (NH3, NO2, and NO) molecules adsorbed on the 2D P2SiS nanosheet using density functional theory and NEGF approach. The significant effects are shown through the variation in adsorption strength, electronic properties, charge transfer, conductivity, work function, and recovery time. It is found that NH3 and NO molecules show physisorption through van der Waals forces, whereas NO2 prefers chemisorption on the P2SiS surface. We observed that at room temperature, NH3 and NO molecules exhibit a very short recovery time of 2.49 μs and 3.6 μs, respectively, while the same is noted to be quite large for the NO2 gas molecule. The amount of charge transfer found to be -0.03e, 0.74e, and 0.15e for NH3, NO2, and NO, respectively. The frequency calculation has also confirmed that structures belong to true local minima. NH3 molecule performs as the charge accepter, whereas NO and NO2 are noticed to donate charge to the 2D P2SiS nanosheet. Moreover, a superior I–V response and sensitivity of NCG molecules towards the 2D P2SiS nanosheet is also revealed in the present study. Thus, we suggest that 2D P2SiS nanosheet may be used as a highly sensitive and multi-time reusable gas sensor material for NH3 and NO gas molecules, whereas disposable gas sensor material for NO2 molecule.

Original languageEnglish
Article number112608
JournalSensors and Actuators, A: Physical
StatePublished - 1 May 2021
Externally publishedYes

Bibliographical note

Funding Information:
DRR is thankful to the Science and Engineering Research Board (SERB), New Delhi, Govt. of India for financial support (Grant No. EMR/2016/005830 ). DRR is also thankful to Hanse-Wissenschaftskolleg (HWK), Delmenhorst, Germany , for his fellowship. VK and DRR are also thankful for the High-Performance Computing facility at Centre for Development of Advanced Computing (CDAC), Pune, India. KR is thankful to the SVNIT, Surat for his institute research fellowship. AB highly acknowledge the Department of Science and Technology (DST), New Delhi, India for providing the financial assistance.

Funding Information:
Dr. Vipin Kumar obtained his Five Years Integrated M.Sc. degree (Physics) from the Sardar Vallabhbhai National Institute of Technology, Surat, India in 2014 followed by Ph.D. degree in the area of Physics (Computational Materials Science) from Sardar Vallabhbhai National Institute of Technology, Surat, India in 2018. His primary research interest includes developing novel nanomaterials of various dimensions for semiconductor, thermoelectric, gas sensor and nano-electronic applications DFT and NEGF frameworks. He has rich experience in electronic, phonon, mechanical, optical, molecular dynamics, thermoelectric, gas sensors, and transport properties calculations. He has achieved many international research awards to participate in the scientific events during my Ph.D. by various scientific agencies of Govt. of India which include the Science and Engineering Research Board (SERB); Centre for International Co-operation in Science (CICS); and Council of Scientific and Industrial Research (CSIR).

Publisher Copyright:
© 2021 Elsevier B.V.


  • Adsorption
  • Conductivity
  • Density functional theory
  • I-V characteristics
  • Recovery time
  • Selectivity
  • Sensitivity


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