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<p>This study analyzes the sensing performance of a heterojunction thin film transistors (TFT) of molybdenum disulfide (MoS<InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>) and polyaniline (PANI) for nitrogen dioxide (NO<InlineEquation ID="IEq6"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>) gas through the evaluation of charge transfer and adsorption energy. First-principles calculations are utilized to analyze the charge transfer dynamics and the adsorption energy between the novel sensing surface and NO<InlineEquation ID="IEq7"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> gas molecule. Further, these calculations are extended to different ppm and ppb levels to systematically investigate the sensing performance of the proposed TFT structure across different concentrations of NO<InlineEquation ID="IEq8"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>. Through the comprehensive study of the different concentrations of NO<InlineEquation ID="IEq9"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>, it is found that the proposed device has the potential to exhibit an extremely low limit of detection i.e., 5 ppb, based on the theoretical charge transfer analysis calculated by DFT, which can be extended for real-time fabrication. Additionally, the proposed device demonstrates promising capability to exhibit excellent sensitivity of <InlineEquation ID="IEq10"> <EquationSource Format="TEX">\(\approx 382 \%\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mo>≈</mo> <mn>382</mn> <mo>%</mo> </mrow> </math></EquationSource> </InlineEquation>. With the achieved sensing performance, the proposed device is effectively used in NO<InlineEquation ID="IEq11"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> monitoring in different essential places, such as refineries and coal mines exhaust to avoid alarming situations. Along with that, this sensor can be employed in the healthcare sector for measuring NO<InlineEquation ID="IEq12"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> levels in the human body through various pathways.</p>

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A novel approach of NO\(_2\) sensing through a MoS\(_2\)/PANI transistor: first principle study

  • 期刊论文

  • 发表日期：

    2026年7月20日

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  • Shivangi Srivastava,
  • Renna Shakir,
  • J. Karthikeyan,
  • Sajal Agarwal

摘要

This study analyzes the sensing performance of a heterojunction thin film transistors (TFT) of molybdenum disulfide (MoS \(_2\) 2 ) and polyaniline (PANI) for nitrogen dioxide (NO \(_2\) 2 ) gas through the evaluation of charge transfer and adsorption energy. First-principles calculations are utilized to analyze the charge transfer dynamics and the adsorption energy between the novel sensing surface and NO \(_2\) 2 gas molecule. Further, these calculations are extended to different ppm and ppb levels to systematically investigate the sensing performance of the proposed TFT structure across different concentrations of NO \(_2\) 2 . Through the comprehensive study of the different concentrations of NO \(_2\) 2 , it is found that the proposed device has the potential to exhibit an extremely low limit of detection i.e., 5 ppb, based on the theoretical charge transfer analysis calculated by DFT, which can be extended for real-time fabrication. Additionally, the proposed device demonstrates promising capability to exhibit excellent sensitivity of \(\approx 382 \%\) ≈ 382 % . With the achieved sensing performance, the proposed device is effectively used in NO \(_2\) 2 monitoring in different essential places, such as refineries and coal mines exhaust to avoid alarming situations. Along with that, this sensor can be employed in the healthcare sector for measuring NO \(_2\) 2 levels in the human body through various pathways.