A first-principles study of light non-metallic atom substituted blue phosphorene

Sun, Minglei; Tang, Wencheng; Ren, Qingqiang; Wang, Sake; Yu, Jin; Du, Yanhui

doi:10.1016/j.apsusc.2015.08.009

Cited by 101 publications

(41 citation statements)

References 56 publications

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“…Similar effects have been calculated for blue phosphorene. 67 Another means of affecting properties of phosphorene is by applying external electric fields which, in some cases can even lead to semiconductor-to-metallic transitions. 68 Combining phosphorene with other materials and forming heterostructures or interfaces has also being explored as means of altering material properties.…”

Section: Determination Of the Number Of Layersmentioning

confidence: 99%

Recent advances in synthesis, properties, and applications of phosphorene

et al. 2017

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Since its first fabrication by exfoliation in 2014, phosphorene has been the focus of rapidly expanding research activities. The number of phosphorene publications has been increasing at a rate exceeding that of other two-dimensional materials. This tremendous level of excitement arises from the unique properties of phosphorene, including its puckered layer structure. With its widely tunable band gap, strong in-plane anisotropy, and high carrier mobility, phosphorene is at the center of numerous fundamental studies and applications spanning from electronic, optoelectronic, and spintronic devices to sensors, actuators, and thermoelectrics to energy conversion, and storage devices. Here, we review the most significant recent studies in the field of phosphorene research and technology. Our focus is on the synthesis and layer number determination, anisotropic properties, tuning of the band gap and related properties, strain engineering, and applications in electronics, thermoelectrics, and energy storage. The current needs and likely future research directions for phosphorene are also discussed. , there has been a quest for new two-dimensional (2D) materials aimed at fully exploring new fundamental phenomena stemming from quantum confinement and size effects. This quest has spurred new areas of research with rapid growth from both theoretical and experimental fronts aimed at technological advancements. Among recently discovered 2D materials, phosphorene is one of the most intriguing due to its exotic properties and numerous foreseeable applications.2 This review discusses recent advances in phosphorene research with special emphasis on: (i) fabrication and techniques for rapid identification of the number of layers; (ii) anisotropic behavior; (iii) band gap and property tuning; (iv) strain engineering and mechanical properties; (v) devices and applications; and (vi) future directions.2D materials composed of a single-atom-thick or a singlepolyhedral-thick layer can be grouped into diverse categories.

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Section: Determination Of the Number Of Layersmentioning

confidence: 99%

Recent advances in synthesis, properties, and applications of phosphorene

et al. 2017

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“…The electronic transport across the interfaces is effectively controllable by means of perpendicular external electric fields because of the weak screening of electron–hole interactions . Band alignment can be modulated by engineering the band gaps of constituent sheets . In particular, recent studies have shown that C‐doped h ‐BN possesses a relatively smaller band gap than the impurity‐free material .…”

Section: Introductionmentioning

confidence: 99%

“…[25] As theoretically postulated, the production of single-layer BlueP wasa chieved by molecular beam epitaxy on both Au(111)a nd tellurium-functionalized Au(111). [27,28] The main advantages of this allotropei nclude the wide and layerdependentf undamental band gap (around 3.0-2.0 eV), [25] and there are interesting possibilities to control the gap by external influences (e.g.,e xternals train, [25] electric fields [29] and substitutional impurities of light atoms). [30] Particularly,s ubstitutional doping by Nc an turn BlueP into ad irect-gaps emiconductor [29] and appliede lectric fields are able to initiate as emiconductorto-metal transition.…”

Section: Introductionmentioning

confidence: 99%

“…[27,28] The main advantages of this allotropei nclude the wide and layerdependentf undamental band gap (around 3.0-2.0 eV), [25] and there are interesting possibilities to control the gap by external influences (e.g.,e xternals train, [25] electric fields [29] and substitutional impurities of light atoms). [30] Particularly,s ubstitutional doping by Nc an turn BlueP into ad irect-gaps emiconductor [29] and appliede lectric fields are able to initiate as emiconductorto-metal transition. [30,31] Importantly,t he blue polymorph possessesahigher carrier mobility than TMDCsf undamentally because their mobilities are retarded by the remarkable electron- phonon couplingo wing to heavy elements such as Mo.…”

Section: Introductionmentioning

confidence: 99%

“…[42] Band alignment can be modulated by engineering the band gaps of constituent sheets. [25,29,30,43,44] In particular,r ecent studies have shown that C-doped h-BN possesses ar elatively smaller band gap than the impurity-free material. [44] Furthermore, it is technically lessc hallenging to control the defects of the protective materialu sing the electron-irradiation technique because h-BN can tolerate harsh annealing conditions in reactive gaseous environments.…”

Section: Introductionmentioning

confidence: 99%

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Electronic Properties of h‐BCN–Blue Phosphorene van der Waals Heterostructures

et al. 2018

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Van der Waals heterostructures, a new class of materials made of a vertically selective assembly of various 2D monolayers held together by van der Waals forces, have attracted a great deal of attention due to their promise to deliver novel electronic and optoelectronic properties that are not achievable by using individual 2D crystals. Using density functional theory (DFT), it is revealed that van der Waals heterostructures composed of monolayers of hexagonal boron nitride (h-BN) and the latest P allotrope blue phosphorus (blue phosphorene, BlueP) forms a straddling type I band offset for which the band edges exclusively belong to BlueP. This feature enables h-BN to act as a protective coating material to resolve the air instability of BlueP. Furthermore, substitutional doping of C into h-BN (h-BCN) at a suitable concentration induces h-BCN-BlueP into staggered type II band offset. The type II band alignment triggered by the intensified built-in electric field across the sheets implies improved carrier mobility and the suppressed recombination of photogenerated hole pairs. These major benefits can pave the way for the potential functionality of h-BCN-BlueP to be exploited for efficient photovoltaic devices.

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

Zuluaga-Hernandez

Flórez

Dorkis

et al. 2019

Int J of Quantum Chemistry

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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.

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A first-principles study of light non-metallic atom substituted blue phosphorene

Cited by 101 publications

References 56 publications

Recent advances in synthesis, properties, and applications of phosphorene

Recent advances in synthesis, properties, and applications of phosphorene

Electronic Properties of h‐BCN–Blue Phosphorene van der Waals Heterostructures

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

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