Gas sensing properties of silicon nanowires with different cross-sectional shapes toward ammonia: a first-principles study

Ghafouri, Tara; Tahmasebi, Raheleh; Manavizadeh, Negin; Nadimi, Ebrahim

doi:10.1007/s11051-019-4599-x

Cited by 9 publications

(3 citation statements)

References 41 publications

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“…(5)(6)(7) Therefore, ammonia detection has been an active research topic and has attracted many researchers. (8,9) It is important to develop a high-sensitivity and low-cost ammonia sensor. Also, the investigation of the ammonia-sensing mechanism by experiment and theory could accelerate this process.…”

Section: Introductionmentioning

confidence: 99%

Investigation of Ammonia-sensing Mechanism on Polypyrrole Gas Sensor Based on Experimental and Theoretical Evidence

Zhang¹,

Du²,

Yi³

et al. 2021

Sensors and Materials

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Ammonia is an air pollutant and the understanding of the ammonia-sensing mechanism is valuable for developing new gas sensors. In this study, polypyrrole (PPy) nanosheets were synthesized by low-temperature oxidation polymerization in a water bath at 0 °C. An ammonia sensor based on the PPy nanosheets was prepared and tested with an ammonia concentration range of 2-500 ppm. The tested results demonstrate that the PPy sensor exhibited excellent ammonia sensitivity and selectivity at room temperature (RT). The sensitivity to ammonia was 1.029 at 2 ppm and 2.153 at 500 ppm. The adsorption behaviors of PPy to different analytes (ammonia, acetone, formaldehyde, and benzene) were simulated and investigated by density functional theory (DFT). The calculated results show that the adsorption energy of ammonia was 0.433 |eV|, which is much larger than that of the other analytes. Furthermore, the charge transfer and the changes in the bond length and angle were carefully compared between different adsorption systems. The calculation results were consistent with our experimental evidence, which demonstrated that the PPy sensor has the highest adsorption capacity for ammonia among the four analytes. The ammonia-sensing mechanism on the PPy sensor was proved from the calculation results obtained by DFT and will support the development of new advanced gas sensors.

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Section: Introductionmentioning

confidence: 99%

Investigation of Ammonia-sensing Mechanism on Polypyrrole Gas Sensor Based on Experimental and Theoretical Evidence

Zhang¹,

Du²,

Yi³

et al. 2021

Sensors and Materials

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show abstract

“…Previous first-principles studies on molecule adsorption on Si nanostructures have shown that charge transfer at silicon surface dangling bonds (DB) and p-type doping are mechanisms that may enable adsorption and selective detection of molecular species [36][37][38][39][40][41]. Thus, we propose that charge transfer through surface dangling bonds of SiNWs may be a possible mechanism for the detection of acetone molecules.…”

Section: Introductionmentioning

confidence: 88%

Silicon nanowires as acetone-adsorptive media for diabetes diagnosis

Santiago

Santana

Miranda

et al. 2021

Applied Surface Science

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“…1). To calculate the formation enthalpy, the calibrator has been set up according to our previous work [43]. Comparison has revealed that in addition to the superiority of single-crystalline ZnO nanosheets and nanoribbons in terms of stability, expansion of a polar plane with n-type charged carriers to adsorb the biomolecules with inhomogeneous charge distributions changes the electrical conductivity of ZnO considerably.…”

Section: Methodsmentioning

confidence: 99%

Biosensing Properties of Zinc Oxide Nanoribbons Toward Creatine: A First-Principles Study

2022

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In this paper, a nanostructured solid-state biosensor is proposed for the non-enzymatic detection of creatine as a possible stimulus for skeletal/cardiac muscle hypertrophy. Phonon dispersion curve reveals that twodimensional honeycomb-like ZnO nanostructure applied here has true local minima. Sensing properties of the device toward creatine are theoretically studied by employing first-principles density functional theory associated with non-equilibrium Green's function formalism. For this purpose, a two-probe configuration has been constructed based on ZnO nanoribbon to calculate and assess the adsorption energy, charge transfer, electron transmission probability, current through the sensing device, and its sensitivity taking pristine and creatine-adsorbed ZnO nanoribbon into account. Representation of total and local density of states substantiates strong chemisorption of the carboxyl/imine-ended creatine with the nanoribbon edge/center through n/p-type conduction in conjunction with the adsorption energy of -2.424 eV/-2.292 eV and charge transfer of 0.521 |e|/-0.011 |e|, respectively.The adsorption strength of 1 • and 3 • amine-ended creatine directed toward the nanoribbon surface is intermediate, with slightly more incline to its center. The current flow is calculated by integrating the transmission probability of electrons in an energy window for both pristine and creatine-adsorbed structures; subsequently, the normalized current difference is featured as the sensing device response with the maximum value of 1184.33% under an applied bias of 2 V for the optimal adsorption configuration.

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Gas sensing properties of silicon nanowires with different cross-sectional shapes toward ammonia: a first-principles study

Cited by 9 publications

References 41 publications

Investigation of Ammonia-sensing Mechanism on Polypyrrole Gas Sensor Based on Experimental and Theoretical Evidence

Investigation of Ammonia-sensing Mechanism on Polypyrrole Gas Sensor Based on Experimental and Theoretical Evidence

Silicon nanowires as acetone-adsorptive media for diabetes diagnosis

Biosensing Properties of Zinc Oxide Nanoribbons Toward Creatine: A First-Principles Study

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