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Article

Ultrasensitive and Selective ZPNRs-H Sensor for Sulfur Gas Molecules Detection

by
Shaolong Su
1,
Xiaodong Lv
1,*,
Jian Gong
1,2,* and
Zhi-Qiang Fan
3,*
1
Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials, College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot 010022, China
2
Ordos Institute of Technology, Ordos 017000, China
3
Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering, School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China
*
Authors to whom correspondence should be addressed.
Nanomaterials 2025, 15(16), 1273; https://doi.org/10.3390/nano15161273
Submission received: 12 June 2025 / Revised: 29 July 2025 / Accepted: 29 July 2025 / Published: 18 August 2025
(This article belongs to the Special Issue Electronic Structure and Transport Properties of Two-Dimensional Materials)
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Abstract

The exceptional sensing properties of hydrogen-saturated zigzag phosphorene nanoribbons (ZPNRs-H) for sulfur-containing gases, namely SO3, SO2, and H2S, were investigated using first-principles calculations based on density functional theory. The total energy, adsorption energy, and Mulliken charge transfer were assessed to evaluate the adsorption properties of the ZPNRs-H towards these gases. Notably, the ZPNRs-H exhibits physical adsorption for SO2 and H2S gas molecules, while demonstrating chemical adsorption for SO3, characterized by a substantial adsorption energy and pronounced charge transfer. Furthermore, the adsorption of SO3 significantly modulates the electronic density of states near the Fermi level of ZPNRs-H. The current–voltage (I–V) characteristics unveil a remarkable enhancement in conductivity post-SO3 adsorption, underscoring the high sensitivity of ZPNRs-H towards SO3. Our findings provide profound theoretical insights, heralding the potential of ZPNRs-H as a cutting-edge sensor for SO3 detection.

1. Introduction

With escalating environmental challenges, environmental monitoring has emerged as a pivotal tool in environmental governance [1,2]. Real-time monitoring of air pollutants is crucial for safeguarding human health against the adverse effects of harmful gases [3]. Sulfur dioxide (SO2) and sulfur trioxide (SO3) are highly corrosive and irritant gases, significantly contributing to atmospheric pollution and acid rain formation [4]. Hydrogen sulfide (H2S), another prevalent toxic air pollutant, poses severe health risks. Exposure to sulfur-containing gases (SO2, SO3, and H2S) may escalate the risk of respiratory and lung diseases, as well as certain cancers [5]. These gases also do great harm to organisms and the environment. Therefore, the monitoring of sulfur gas is very important, and the gas sensor for sulfur gas has also begun to be developed [6,7]. However, solid electrolytes or metal oxides (SnO2, FeO2) sensors [8,9,10] have various limitations, such as the low sensitivity limits and high operating temperatures. Innovative approaches to enhancing device performance involve leveraging emerging nanomaterials.
Two-dimensional (2D) materials have drawn considerable attention owing to their special physical, chemical, and electronic properties, including atomic-scale thickness, rapid carrier mobility, extreme sensitivity, ease of device fabrication, and rapid room-temperature operation [11,12,13,14,15,16,17]. Several 2D materials, such as graphene, MoS2, and SnSe, have demonstrated outstanding performances in detecting various gases [18,19,20]. Recently, few-layered black phosphorus, known as phosphorene, has been successfully synthesized [21,22]. Phosphorene exhibits superior properties compared to other 2D materials due to its puckered wave-like structure with sp3 bonding, which endows it with an extremely high surface-to-volume ratio and a lower out-of-plane electrical conductance [23,24]. These properties enable phosphorene to exhibit a more sensitive response to target gas species near its surface. Extensive research has been conducted on the adsorption properties of various gas molecules (CO, H2O, O2, NO, SO2, NH3, NO2, CO2, H2S, and H2) on 2D few-layered phosphorene [25,26,27,28,29]. However, phosphorene demonstrates limited sensitivity and selectivity towards sulfur-containing gases, particularly SO2 and H2S [30]. Efforts have been made to enhance the adsorption sensitivity of SO2 and H2S on phosphorene nanosheets by introducing defects and impurities [31]. More recently, the electronic and adsorption properties of NO2 and SO3 gas molecules on hydrogenated armchair phosphorene nanoribbons (APNRs) and zigzag phosphorene nanoribbons (ZPNRs) were investigated, respectively [27,32]. However, prior to this study, no work had reported on the sensitivity and selectivity of sulfur-containing gases (SO2, SO3, and H2S) on hydrogenated zigzag phosphorene nanoribbons (ZPNRs-H). Therefore, we systematically investigated the electronic structures, sensing performances, and transport properties of sulfur-containing gases adsorbed on the ZPNRs-H using first principles. Our results indicate that the adsorption energy and charge transfer of the ZPNRs-H for SO3 are significantly higher than for SO2 and H2S. The current–voltage (I–V) curves reveal a substantial improvement in the conductivity of ZPNRs-H upon SO3 adsorption, which indicate the potential of ZPNRs-H as a cutting-edge sensor for SO3 detection.

2. Computational Methods

In this study, all computations were carried out utilizing the first-principles software package Atomistix ToolKit 11.2.3 (ATK). This package is grounded in density functional theory (DFT) and is used in conjunction with the non-equilibrium Green’s function (NEGF) [33,34]. For the exchange-correlation potential, we employed the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional. To account for the van der Waals (vdW) correction, we adopted the Grimme’s DFT-D3 dispersion correction method, which was chosen due to its relatively fast computational speed and high accuracy. For all atoms, the wave function was expanded using the double-zeta plus polarization (DZP) basis set. The density mesh cutoff energy was manually set as 300 Ry to describe the real space grid. The k-point samplings of 1 × 1 × 21 were applied to calculate the bulk’s electronic structures, and 1 × 1 × 150 was applied to calculate the device’s electronic transport properties. To avoid interactions between adjacent supercells, the vacuum region was determined to be at least 15 Å. The geometric structures were optimized until the residual force on each atom was reduced to less than 0.01 eV Å−1. When a bias voltage is applied, the current can be calculated using the Landauer formula [35]:
I ( V b ) = 2 e h ∫ T ( E , V b ) [ f L ( E , V b ) − f R ( E , V b ) ] d E
where V b is the bias voltage, T ( E , V b ) is the transmission coefficient, and f L ( E , V b ) and f R ( E , V b ) are the Fermi-Dirac distribution functions of the left and right electrodes.

3. Results and Discussion

The side and top perspectives of the stable configurations of different gas molecules adsorbed on ZPNR-H are depicted in Figure 1. We employ a two unit-cell structure of the ZPNRs-H as the adsorption substrate. The optimized lattice parameters are determined to be a = 4.61 Å and b = 3.32 Å, which are consistent with previous studies [36]. To determine the adsorption orientation and position of gas molecules on the surface of ZPNRs-H, the total energy was systemically investigated. When a single SO3 molecule is adsorbed on ZPNRs-H, it aligns along the adsorption direction, and its sulfur atoms are near the adsorption substrate. Figure 1a indicates four points of the top site of phosphorus atom (T1, T2, T3, T4), and the most stable distance between S atom and point T3 is 2.3 Å. When a single SO2 gas molecule is adsorbed on the ZPNRs-H, the SO2 molecule is parallel to the ZPNRs-H. Figure 1b indicates three points of the bridge site of the ZPNRs-H surface (B1, B2, B3), and the most stable adsorption distance between SO2 and site B2 is 3.1 Å. Figure 1c illustrates a H2S gas molecule adsorbed on the T2 position of the phosphorus atom. The most stable distance between H2S and site T2 is 3.4 Å.
As depicted in Figure 2, to identify a stable adsorption structure, we further explored the total energy of adsorption systems with various adsorption distances. Through determining the lowest total energy, we can ascertain a stable adsorption distance. Figure 2a presents the variations in total energy for different adsorption distances of SO3 on ZPNRs-H. When SO3 is adsorbed at top-site T1, the stable adsorption distance is 2.4 Å. For adsorption at top-sites T2, T3, and T4, the stable adsorption distance is 2.3 Å. When SO3 is adsorbed at bridge-sites B2 and B3, the stable adsorption distance is 2.6 Å. However, the stable adsorption distance rises to 2.9 Å when SO3 is adsorbed at bridge-site B1. Additionally, with top-site T3, the system exhibits the lowest energy, and the stable adsorption distance is 2.3 Å. For the SO2 gas molecule, the system attains the lowest energy when it is adsorbed at bridge-site B2, with a stable adsorption distance of 3.1 Å. For the H2S gas molecule, the system reaches the lowest energy when it is adsorbed at top-site T2, and the stable adsorption distance is 3.4 Å. Among these three molecules, the stable adsorption distance between SO3 and the ZPNRs-H surface for the system with the lowest energy is the shortest.
To investigate the adsorption stability of various gas molecules on the ZPNRs-H, the charge transfer and adsorption energy of SO3, SO2, and H2S on the sites of T1, T2, T3, T4, B1, B2, and B3 were calculated, respectively, as shown in Figure 3, which is defined through the following formula:
Ea = EZPNR + Egas − Ecombined,
where EZPNR and Egas are the energies of the isolated ZPNR and the isolated molecule, respectively [37,38]. Ecombined refers to the total energies of system after the ZPNR adsorbed gas molecules. The larger the absolute value of the Ea, the stronger the adsorption of gas molecules on the ZPNRs-H. As shown in Figure 3a, the adsorption energy of SO3 on ZPNRs-H is higher than that of other molecules, except for adsorption on the B1 bridge site, which indicates a higher level sensitivity for SO3 adsorption on the ZPNRs-H. The adsorption energy of SO3 on ZPNRs-H reaches its maximum when SO3 is adsorbed at the T3 top site, indicating that it is relatively stable at this site. In contrast, the adsorption energy of SO2 on ZPNRs-H is the highest when adsorbed at the B2 bridge site. The adsorption energy of H2S on ZPNRs-H is the highest at the T2 top site, indicating its relative stability there. Compared to the T2, T3, and T4 positions, the adsorption energy of SO3, SO2, and H2S at the T1 site is the lowest. Additionally, compared to the B2 and B3 positions, the adsorption energy of SO3, SO2, and H2S at the B1 site is the lowest, which implies that the boundary effect makes it difficult for gas molecules adsorbed at the edge of ZPNRs-H. Charge transfer is another crucial factor for estimating the interaction between gas molecules and host materials [39,40]. As shown in Figure 3b, the charge transfer of SO3 adsorbed on the ZPNRs-H is the most significant, which explains why the adsorption energies of SO3 on ZPNRs-H are the highest. The charge transfer of SO3, SO2, and H2S on the sites T3, B2, and T2 is larger than the other sites, respectively. The positive and negative values indicate the ZPNR transfer and extract charge from these gas molecules, respectively.
To further explore the properties of charge transfer between gas molecules and the ZPNRs-H, the electron difference densities (EDD) were investigated as shown in Figure 4, where the cyan and purple regions indicate electron depletion and accumulation, respectively. Our analysis of the Mulliken charge transfer results reveals that, for SO3 and SO2 adsorption on the T3 and B2 sites of the ZPNRs-H, respectively, there is an accumulation in charge on the gas molecules and a depletion in charge on the ZPNRs-H surface. Conversely, for H2S adsorption on the T2 site of ZPNRs-H, we observe a depletion in charge on the gas molecules and an accumulation in charge on the ZPNRs-H surface. The results reveal that SO3 and SO2 act as charge acceptors, acquiring 0.49 e− and 0.02 e− from the ZPNRs-H surface, respectively. Conversely, H2S acts as a charge donor, providing 0.02 e− to the ZPNR. Notably, the charge transfer from the ZPNRs-H to the SO3 is significantly greater than that for the SO2 and H2S molecules. Furthermore, we found that the charge transfers are much more significant in the case of the SO3 molecule on ZPNR, which indicate that ZPNRs-H is more suitable for a SO3 molecular sensor as shown in Figure 4.
The charge distribution of the adsorption system was further investigated by calculating the electron localization function (ELF), as shown in Figure 5. In the case of the SO3 molecule adsorbed on the ZPNRs-H, there was a slight overlap between the molecule and the ZPNR in the electron localization function, indicating a significant redistribution of surface charge on the ZPNR. This finding is consistent with the conclusions drawn from the Mulliken charge transfer analysis shown in Figure 4a. Therefore, it is reasonable to consider the adsorption of SO3 on the ZPNRs-H as chemisorption due to the large adsorption energy, charge transfer, and slight overlap in electron localization. Hence, it can be inferred that gas sensors based on ZPNRs-H exhibit high sensitivity and selectivity towards SO3 molecules in sulfur-containing gases. However, the adsorption process is irreversible due to the presence of chemical bonds [41]. On the other hand, for SO2 and H2S molecules, there is no electron localization overlap between the gas molecules and the ZPNR, indicating that the ZPNRs-H is insensitive to these gas molecules.
To examine the variability of conductivity more effectively, the I–V response for the ZPNRs-H sensor before and after the adsorption of gas molecules was calculated, as shown in Figure 6a. We observed that there is no current flowing when the bias voltage applied to the ZPNRs-H sensor is below 1.4 V due to the 1.34 eV band gap of the ZPNRs-H. However, when the bias voltage exceeds 1.4 V, the current increases significantly with the increasing bias voltage. Notably, in the case of SO3 adsorption, the current is significantly higher compared to other situations as the bias voltage is increased from 1.4 V to 2.0 V. Specifically, at a bias voltage of 1.6 V, the current of the ZPNRs-H sensor is measured at 32.85 nA, while after the adsorption of SO2 and H2S, the currents are 34.13 nA and 34.48 nA, respectively. In contrast, after the adsorption of SO3, the current reaches 94.38 nA, indicating an increase of approximately three times compared to previous results. Similarly, at a bias voltage of 2.0 V, the current of the ZPNRs-H sensor is 460.54 nA, which increases to 473.69 nA and 470.8 nA after the adsorption of SO2 and H2S, respectively. However, with the adsorption of SO3, the current rises to 1067.8 nA. These increases in current suggest that the resistance of the ZPNRs-H decreases after the adsorption of SO3, which can be easily measured experimentally. This decrease in resistance is attributed to the greater charge transfer between the ZPNRs-H and SO3 molecule.
To assess the sensitivity of the ZPNRs-H sensor to different gas molecules, we calculated the sensitivity before and after the adsorption of various gas molecules, as shown in Figure 6b, using the formula:
S(%) = (ΔR/R) × 100%,
where ΔR represents the resistance change after the adsorption of the gas molecule, and R is the resistance of the pure ZPNRs-H. The maximum absolute values of the sensitivities are approximately 71.3%, 20.2%, and 22.8% for SO3, SO2, and H2S gas molecules, respectively, on the ZPNRs-H sensor. Clearly, the ZPNRs-H systems possess higher sensitivity compared with the AsP monolayer [13]. The current response of the ZPNRs-H sensor to SO3 is particularly pronounced, indicating high sensitivity and selectivity towards SO3 molecules.
To gain a better understanding of why the current of the ZPNRs-H sensor is significantly larger after the adsorption of SO3 molecules compared to other cases, we performed calculations on the transmission function of the sensor before and after the adsorption of SO3, SO2, and H2S molecules at a bias voltage of 2.0 V, as shown in Figure 7a. From the figure, it can be observed that the transmission function tends to be similar after the adsorption of SO2 and H2S under a bias voltage of 2.0 V. However, the maximum transmission peak after the adsorption of SO3 molecules is markedly higher than in other cases, occurring at an energy of E is 0.32 eV, which accounts for the larger current. To examine electron transport in the scattering region more clearly, we calculated the intrinsic transport channel corresponding to the maximum transmission peak after the adsorption of SO3, SO2, and H2S molecules, as depicted in Figure 7b. It is evident that a significant number of electronic states are transported from the source region to the drain region in the ZPNRs-H sensor after the adsorption of SO3 molecules, with the SO3 molecule playing an important role in facilitating this electronic state transport. However, after the adsorption of SO2 and H2S molecules, numerous electronic states are scattered and fail to reach the drain region.

4. Conclusions

In this work, we conducted a comprehensive investigation into the interaction and electron transport characteristics of ZPNRs-H with SO3, SO2, and H2S gas molecules. Our aim was to determine the most stable energy configuration for the adsorption of these gases on ZPNRs-H. The results reveal that ZPNRs-H exhibits a higher sensitivity towards SO3 gas molecules. Specifically, both the adsorption energy and the amount of charge transfer for SO3 are greater than those for SO2 and H2S gas molecules. This conclusion is further supported by the electronic local function (ELF). These characteristics make ZPNRs-H a promising candidate as an excellent sensor for detecting SO3 gas. The current–voltage curve indicates a significant improvement in the conductivity of ZPNRs-H when SO3 is adsorbed. In contrast, the conductivity remains almost unchanged when SO2 and H2S are adsorbed on ZPNRs-H. This demonstrates that ZPNRs-H shows high sensitivity and selectivity towards SO3 gas molecules. Based on these results, we can conclude that the ZPNRs-H sensor is a potentially highly sensitive and selective sensor for detecting SO3 gas molecules.

Author Contributions

Conceptualization, S.S. and Z.-Q.F.; Methodology, S.S. and Z.-Q.F.; Formal analysis, S.S. and Z.-Q.F.; Investigation, S.S., X.L. and J.G.; Writing—original draft, S.S.; Writing—review & editing, X.L., J.G. and Z.-Q.F.; Visualization, S.S.; Supervision, X.L., J.G. and Z.-Q.F.; Project administration, J.G. All authors have read and agreed to the published version of the manuscript.

Funding

This work was supported by the National Natural Science Foundation of China (Grant No. 12074046), the Natural Science Foundation of Inner Mongolia Autonomous Region (Grant No. 2023ZD27,Grant No. 2025LHMS01009), the Research Foundation for Advanced Talents of Inner Mongolia Normal University (2025YJRC005), the Fundamental Scientific Research Fund for the Inner Mongolia Education Department (Grant No. NJZY21564), and the Fundamental Research Funds for the Inner Mongolia Normal University (Grant No. 2022JBTD008).

Data Availability Statement

Data are contained within the article.

Conflicts of Interest

There are no conflicts of interest to declare.

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Figure 1. Side and top perspectives for the most stable adsorption structures of the sulfide gas molecules: (a) SO3, (b) SO2, and (c) H2S on the ZPNRs-H. The red color in its entirety represents the most stable adsorption sites. The red spheres represent oxygen (O) atoms, the yellow spheres represent sulfur (S) atoms, and the white spheres represent hydrogen (H) atoms.
Figure 1. Side and top perspectives for the most stable adsorption structures of the sulfide gas molecules: (a) SO3, (b) SO2, and (c) H2S on the ZPNRs-H. The red color in its entirety represents the most stable adsorption sites. The red spheres represent oxygen (O) atoms, the yellow spheres represent sulfur (S) atoms, and the white spheres represent hydrogen (H) atoms.
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Figure 2. Total energies change with the different adsorption distances for (a) SO3, (b) SO2, and (c) H2S on the ZPNRs-H, respectively. T1, T2, T3, and T4 indicate the different adsorption sites on the top, and B1, B2, and B3 indicate the different adsorption sites on the bridge, respectively.
Figure 2. Total energies change with the different adsorption distances for (a) SO3, (b) SO2, and (c) H2S on the ZPNRs-H, respectively. T1, T2, T3, and T4 indicate the different adsorption sites on the top, and B1, B2, and B3 indicate the different adsorption sites on the bridge, respectively.
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Figure 3. (a) Adsorption energies and (b) charge transfers for SO3, SO2, and H2S, on the different top and bridge sites, respectively.
Figure 3. (a) Adsorption energies and (b) charge transfers for SO3, SO2, and H2S, on the different top and bridge sites, respectively.
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Figure 4. Side views of the electron difference densities (EDD) calculation for (a) SO3, (b) SO2, and (c) H2S adsorbed on the ZPNRs-H. The iso-value is 0.2 au. The cyan and purple regions indicate electron depletion and accumulation, respectively. The direction of charge transfer is shown by the arrow.
Figure 4. Side views of the electron difference densities (EDD) calculation for (a) SO3, (b) SO2, and (c) H2S adsorbed on the ZPNRs-H. The iso-value is 0.2 au. The cyan and purple regions indicate electron depletion and accumulation, respectively. The direction of charge transfer is shown by the arrow.
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Figure 5. Side views of the electron localization function (ELF) calculation for (a) SO3, (b) SO2, and (c) H2S adsorbed on the ZPNRs-H. The iso-surface value is 0.002 e/Å3.
Figure 5. Side views of the electron localization function (ELF) calculation for (a) SO3, (b) SO2, and (c) H2S adsorbed on the ZPNRs-H. The iso-surface value is 0.002 e/Å3.
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Figure 6. (a) Current–voltage (I–V) curves of the ZPNRs-H before and after SO3, SO2, and H2S adsorption. Inset is the top view of the two-probe system of the ZPNRs-H before and after SO3, SO2, and H2S adsorption. (b) Sensitivity of the ZPNRs-H with adsorption of different gas molecules.
Figure 6. (a) Current–voltage (I–V) curves of the ZPNRs-H before and after SO3, SO2, and H2S adsorption. Inset is the top view of the two-probe system of the ZPNRs-H before and after SO3, SO2, and H2S adsorption. (b) Sensitivity of the ZPNRs-H with adsorption of different gas molecules.
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Figure 7. (a) Transmission function at 2.0 V bias of the ZPNRs-H before and after SO3, SO2, and H2S adsorption responsible for maximum transmission (eigenchannels at 0.32 eV). (b) Eigen states at 2.0 V on the transmission peaks of the ZPNRs-H before and after SO3, SO2, and H2S adsorption; isosurface value is 0.06 e/Å3.
Figure 7. (a) Transmission function at 2.0 V bias of the ZPNRs-H before and after SO3, SO2, and H2S adsorption responsible for maximum transmission (eigenchannels at 0.32 eV). (b) Eigen states at 2.0 V on the transmission peaks of the ZPNRs-H before and after SO3, SO2, and H2S adsorption; isosurface value is 0.06 e/Å3.
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MDPI and ACS Style

Su, S.; Lv, X.; Gong, J.; Fan, Z.-Q. Ultrasensitive and Selective ZPNRs-H Sensor for Sulfur Gas Molecules Detection. Nanomaterials 2025, 15, 1273. https://doi.org/10.3390/nano15161273

AMA Style

Su S, Lv X, Gong J, Fan Z-Q. Ultrasensitive and Selective ZPNRs-H Sensor for Sulfur Gas Molecules Detection. Nanomaterials. 2025; 15(16):1273. https://doi.org/10.3390/nano15161273

Chicago/Turabian Style

Su, Shaolong, Xiaodong Lv, Jian Gong, and Zhi-Qiang Fan. 2025. "Ultrasensitive and Selective ZPNRs-H Sensor for Sulfur Gas Molecules Detection" Nanomaterials 15, no. 16: 1273. https://doi.org/10.3390/nano15161273

APA Style

Su, S., Lv, X., Gong, J., & Fan, Z.-Q. (2025). Ultrasensitive and Selective ZPNRs-H Sensor for Sulfur Gas Molecules Detection. Nanomaterials, 15(16), 1273. https://doi.org/10.3390/nano15161273

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