Sensing Characteristics of Phosphorene Monolayers toward PH<sub>3</sub> and AsH<sub>3</sub> Gases upon the Introduction of Vacancy Defects

Mahabal, Manasi S.; Deshpande, Mukund; Hussain, Tanveer; Ahuja, Rajeev

doi:10.1021/acs.jpcc.6b06791

Cited by 74 publications

(39 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This value is within the range reported for some pure metallic oxides, which runs between 1 and 3 eV . This demonstrates the viability for the formation of the vacancy and the crucial role that it has for applications of BPO in adsorption, catalysis, and gas sensors …”

Section: Resultssupporting

confidence: 85%

“…These results bring us closer to a full understanding of both the electronic features of the BPO, and the formation of the vacancy in the BPO; since a vacancy causes significant changes in the electronic structure of the material. Accordingly, such defects could contribute to strengthening the interaction between BPO and different gases, which points toward its viability for gas sensing applications …”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Opto‐electronic properties of blue phosphorene oxide with and without oxygen vacancies

Zuluaga-Hernandez

Flórez

Dorkis

et al. 2019

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Blue phosphorene is an attractive nanomaterial that exhibits some remarkable optoelectronic properties. Various studies have verified its ability to adsorb gaseous compounds and, in particular, to dissociate O 2 , forming covalent bonds between phosphorus and oxygen atoms. These covalent bonds could be the reason behind the oxidation reaction that affects the blue phosphorene in normal room conditions. Theoretically, it has been demonstrated that the blue phosphorene oxide (BPO) is just as stable as the blue phosphorene. Given that metallic oxides are widely used as catalyzers and gas sensors, this opens the possibility of the BPO being presented as a gas sensor as well. For all the above, in this work the optoelectronic properties of BPO were studied, along with the generation of the oxygen vacancies. The investigation was performed within the density functional theory (DFT). In the study of the oxygen vacancy, the formation energy was calculated, and the results are similar to the formation energies of oxygen vacancies in other known oxides. It was found that the BPO with a single vacancy has a favorable energetic stability. The characterization of the vacancy is achieved using the electronic structure and the optical response. Additionally, the analysis of the adsorption of a hydrogen atom on the BPO, and the subsequent formation of hydroxide is presented.Blue Phosphorene Oxide, DFT, oxygen vacancies, phosphorene 1 | INTRODUCTION Two-dimensional materials have become popular in the past decade as possible candidates for the development of applications in optoelectronics and gas-sensor manufacturing. Due in part to monolayer's unique electronic properties, in particular, its high surface/volume ratio. It is also possible to manipulate the electronic properties in these materials using functionalization, whether it is by doping, the presence of structural defects, or by creating heterostructures that combine monolayers of different chemical compositions. [1][2][3][4][5][6][7][8][9][10][11][12] Phosphorene is one of those materials that show attractive electronic features. Several theoretical studies have been conducted to evaluate the possible applications of its monolayer form as well as the realization of multilayered structures based on it. For instance, recent studies on this material have shown that it is, in fact, a nanosystem with an electronic bandgap, which can be controlled by modifying the number of layers. [13] In this sense, phosphorene becomes a promising nanosystem due, in the first place, to its physical-chemical properties and, secondly, for the challenge that poses maintaining its structural stability at room conditions, since it has revealed itself as a highly reactive material. Thus, interactions with some gases might induce significant changes in its electronic structure.

show abstract

Section: Resultssupporting

confidence: 85%

Section: Resultsmentioning

confidence: 99%

Opto‐electronic properties of blue phosphorene oxide with and without oxygen vacancies

Zuluaga-Hernandez

Flórez

Dorkis

et al. 2019

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…High surface-to-volume ratio is always desirable for a suitable gas sensor, which enables nanostructures to be emerged as the most promising materials with large active surface area that can interact with gas molecules in the environment 4 . As a consequence of this large interaction area, one can expect enhancement in the sensitivity of the sensor devices based on such nanostructures [5][6][7][8][9][10][11][12][13][14] . In addition to the large surface area, high electrical conductivity and low noise of the twodimensional (2D) nano-structures advancing them ahead of one-dimensional (1D) structures like nanotubes or nanowires.…”

mentioning

confidence: 99%

Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure

et al. 2018

Self Cite

View full text Add to dashboard Cite

Efficient sensing of sulfur containing toxic gases like HS and SO is of the utmost importance due to the adverse effects of these noxious gases. Absence of an efficient 2D-based nanosensor capable of anchoring HS and SO with feasible binding and an apparent variation in electronic properties upon the exposure of gas molecules has motivated us to explore the promise of a germanene nanosheet (Ge-NS) for this purpose. In the present study, we have performed a comprehensive computational investigation by means of DFT-based first-principles calculations to envisage the structural, electronic, and gas sensing properties of pristine, defected, and metal substituted Ge-NSs. Our initial screening has revealed that although interaction of SO with pristine Ge-NSs is within the desirable range, HS binding however falls below the required values to guarantee an effective sensing. To improve the binding characteristics, we have considered the interactions between HS and SO with defected and metal substituted Ge-NS. The systematic removals of Ge atoms from a reasonably large super cell lead to monovacancy, divacancies, and trivacancies in Ge-NS. Similarly, different transition metals like As, Co, Cu, Fe, Ga, Ge, Ni, and Zn have been substituted into the monolayer to realize substituted Ge-NS. Our van der Waals corrected DFT calculations have concluded that the vacancy and substitution defects not only improve the binding characteristics but also enhance the sensing propensity of both HS and SO. The total and projected density of states show significant variations in electronic properties of pristine and defected Ge-NSs before and after the exposure to the gases, which are essential in constituting a signal to be detected by the external circuit of the sensor. We strongly believe that our present work would not only advance the knowledge towards the application of Ge-NS-based sensing but also provide motivation for the synthesis of such efficient nanosensor for HS and SO based on Ge monolayer.

show abstract

“…Recent theoretical studies also revealed that defects could have a large influence on the gas sensing performances of phosphorene . A detailed analysis of the adsorption energetics showed that AsH 3 and PH 3 molecules had weak interactions with phosphorene nanosheets.…”

Section: Gas Sensor Using 2d Nanostructuresmentioning

confidence: 99%

Two‐Dimensional Nanostructured Materials for Gas Sensing

Liu

Pinna

et al. 2017

Adv Funct Materials

696

356

View full text Add to dashboard Cite

Two-dimensional (2D) nanostructures are highly attractive for fabricating nanodevices due to their high surface-to-volume ratio and good compatibility with device design. In recent years 2D nanostructures of various materials including metal oxides, graphene, metal dichalcogenides, phosphorene, BN and MXenes, have demonstrated significant potential for gas sensors. This review aims to provide the most recent advancements in utilization of various 2D nanomaterials for gas sensing. The common methods for the preparation of 2D nanostructures are briefly summarized first. The focus is then placed on the sensing performances provided by devices integrating 2D nanostructures. Strategies for optimizing the sensing features are also discussed. By combining both the experimental results and the theoretical studies available, structure-properties correlations are discussed. The conclusion gives some perspectives on the open challenges and future prospects for engineering advanced 2D nanostructures for high-performance gas sensors devices.

show abstract

Sensing Characteristics of Phosphorene Monolayers toward PH₃ and AsH₃ Gases upon the Introduction of Vacancy Defects

Cited by 74 publications

References 36 publications

Opto‐electronic properties of blue phosphorene oxide with and without oxygen vacancies

Opto‐electronic properties of blue phosphorene oxide with and without oxygen vacancies

Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure

Two‐Dimensional Nanostructured Materials for Gas Sensing

Contact Info

Product

Resources

About

Sensing Characteristics of Phosphorene Monolayers toward PH3 and AsH3 Gases upon the Introduction of Vacancy Defects

Cited by 74 publications

References 36 publications

Opto‐electronic properties of blue phosphorene oxide with and without oxygen vacancies

Opto‐electronic properties of blue phosphorene oxide with and without oxygen vacancies

Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure

Two‐Dimensional Nanostructured Materials for Gas Sensing

Contact Info

Product

Resources

About

Sensing Characteristics of Phosphorene Monolayers toward PH₃ and AsH₃ Gases upon the Introduction of Vacancy Defects