First-principles investigation on electrical and adsorption properties of the ZnO/Silicene heterostructures: The role of Ag and N co-doping and external electric field

Ding, Jijun; Yang, Mingya; Chen, Hạixia; Fu, Haiwei; Peng, Jianhong

doi:10.1016/j.flatc.2022.100369

Cited by 12 publications

(4 citation statements)

References 31 publications

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“…The CASTEP in Material Studio, the first-principles computing software, was used to conduct geometric optimization for all adsorption configurations [13]. According to the setting requirements of the CASTEP module, a 2 × 3 × 1 three-dimensional supercell structure with periodic boundary conditions was established for the rutile TiO 2 (100) surface.…”

Section: Methodsmentioning

confidence: 99%

Adsorption Characteristics between Ti Atoms of TiO2(100) and Corrosive Species of CO2-H2S-Cl− System in Oil and Gas Fields

Zhu

Wang

et al. 2023

Materials

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The service environment of OCTG (Oil Country Tubular Goods) in oil and gas fields is becoming more and more severe due to the strong affinity between ions or atoms of corrosive species coming from solutions and metal ions or atoms on metals. While it is difficult for traditional technologies to accurately analyze the corrosion characteristics of OCTG in CO2-H2S-Cl− systems, it is necessary to study the corrosion-resistant behavior of TC4 (Ti-6Al-4V) alloys based on an atomic or molecular scale. In this paper, the thermodynamic characteristics of the TiO2(100) surface of TC4 alloys in the CO2-H2S-Cl− system were simulated and analyzed by first principles, and the corrosion electrochemical technologies were used to verify the simulation results. The results indicated that all of the best adsorption positions of corrosive ions (Cl−, HS−, S2−, HCO3−, and CO32−) on TiO2(100) surfaces were bridge sites. A forceful charge interaction existed between Cl, S, and O atoms in Cl−, HS−, S2−, HCO3−, CO32−, and Ti atoms in TiO2(100) surfaces after adsorption in a stable state. The charge was transferred from near Ti atoms in TiO2 to near Cl, S, and O atoms in Cl−, HS−, S2−, HCO3−, and CO32−. Electronic orbital hybridization occurred between 3p5 of Cl, 3p4 of S, 2p4 of O, and 3d2 of Ti, which was chemical adsorption. The effect strength of five corrosive ions on the stability of TiO2 passivation film was S2− > CO32− > Cl− > HS− > HCO3−. In addition, the corrosion current density of TC4 alloy in different solutions containing saturated CO2 was as follows: NaCl + Na2S + Na2CO3 > NaCl + Na2S > NaCl + Na2CO3 > NaCl. At the same time, the trends of Rs (solution transfer resistance), Rct (charge transfer resistance), and Rc (ion adsorption double layer resistance) were opposite to the corrosion current density. The corrosion resistance of TiO2 passivation film to corrosive species was weakened owing to the synergistic effect of corrosive species. Severe corrosion resulted, especially pitting corrosion, which further proved the simulation results mentioned above. Thus, this outcome provides the theoretical support to reveal the corrosion resistance mechanism of OCTG and to develop novel corrosion inhibitors in CO2-H2S-Cl− environments.

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Section: Methodsmentioning

confidence: 99%

Adsorption Characteristics between Ti Atoms of TiO2(100) and Corrosive Species of CO2-H2S-Cl− System in Oil and Gas Fields

Zhu

Wang

et al. 2023

Materials

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“…Utilizing an external electric field (E ext ) as a means to modulate the electronic properties of the heterojunctions is among the most commonly utilized methods for regulation, and often allows heterojunctions to produce many new properties [53].…”

Section: Effects Of Applied Electric Fieldmentioning

confidence: 99%

Tunable electronic and optical properties of BAs/WTe₂ heterostructure for theoretical photoelectric device design

Luo,

Wei,

Wang

et al. 2024

J. Phys.: Condens. Matter

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The geometric structure of the BAs/WTe2 heterojunction was scrutinized by employing ab initio calculations grounded on Density Functional Theory (DFT). Multiple configurations are constructed to determine the equilibrium state of the heterojunction with optimal stability. The results show that the H1-type heterojunction with interlayer distance of 3.92Å exhibits exceptional stability and showcases a conventional Type-II band alignment, accompanied by a direct band gap measuring 0.33 eV. By applying external electric field and introducing strain, one can efficaciously modulate both the band gap and the quantity of charge transfer in the heterojunction, accompanied by the transition of band alignment from Type-II to Type-I, which makes it expected to achieve broader applications in light-emitting diodes, laser detectors and other fields. Ultimately, the heterojunction undergoes a transformation from a semiconducting to a metallic state. Furthermore, the outstanding optical characteristics inherent to each of the two monolayers are preserved, the BAs/WTe2 heterojunction also serves to enhance the absorption coefficient and spectral range of the material, particularly within the ultraviolet spectrum. It merits emphasis that the optical properties of the BAs/WTe2 heterojunction are capable of modification through the imposition of external electric fields and mechanical strains, which will expand its applicability and potential for future progression within the domains of nanodevices and optoelectronic apparatus.

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“…For example, silicene has been combined with different types of monolayers to open its band gap, which makes it suitable in the siliconbased electronics sector. Recently, HS of silicene with Ag/N doped ZnO monolayers show a good ability to control the band gap of silicene as well as potential application in gas sensing [34]. Furthermore, the selection of substrate is vital for 2D materials as it can significantly influence their physical characteristics.…”

Section: Introductionmentioning

confidence: 99%

Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure

Younis,

Yousaf,

Akhter

et al. 2024

Modelling Simul. Mater. Sci. Eng.

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The study demonstrates layer-sliding-mediated controlled interfacial engineering to induce multifunctionality into a van der Waals heterostructure (vdWHS), consisting of two-dimensional (2D) silicene and hexagonal boron nitride (hBN). To manifest the aforementioned strategy, silicene is slided over hBN, and the resulting variations in the physical properties such as interfacial electronic and optical properties of vdWHS are analyzed. A nifty modeling of vdWHS, not only identifies the most stable stacking pattern but also minimizes the lattice mismatch between silicene and hBN to 2.97%. After obtaining the most optimal stacking configuration of vdWHS, the position of potassium (K) intercalant at the interface is screened out. Various physical parameters such as binding energy, vdW-gap and buckling distance (ΔZ) relating to the intercalated system are computed repeatedly along the sliding pathway. The stability of the various K-intercalated stacking patterns is verified by calculating and comparing the total energies with and without vdW contributions. Upon completion of the sliding, calculated vdW-gap with and without vdW contributions increases by 2.7 and 5.6%, respectively. The highest energy barrier encountered throughout the sliding pathway with (without) vdW contributions is 0.84 (0.72) eV. Planar average charge density difference, charge transfer, and interface dipole moment are calculated and analyzed to investigate the variation in interfacial electronic properties resulting from layer-sliding and intercalation. A notable increase (5.86%) in charge transfer from hBN to silicene is seen upon completion of the layer-sliding. Several optical properties associated with the intercalated vdWHS such as real [\varepsilon_1\left(\omega\right)] and imaginary [\varepsilon_2\left(\omega\right)] parts of the complex dielectric function (DF), electron energy loss function [L\left(\omega\right)], diagonal components of the dielectric tensor [\varepsilon\left(i\omega\right)] and optical joint density of states\ \left[J\left(\omega\right)\right] have been examined. Polarizability of un-slided vdWHS is changed significantly due to the layer-sliding, with a reduction of 24.85 and 6.76% for the midway and fully-slided configurations, respectively. Sliding process results in an increase in the optical absorption in the UV region by 23.14 and 44.18% for the midway and fully-slided configurations as compared with the un-slided vdWHS. Plots relating to J\left(\omega\right)\ indicate that the most probable optical transitions occur at 7.50, 7.66, and 7.43 eV for the initial, middle, and fully-slided configurations, respectively. The suggested layer-sliding technique has a potential to introduce multifunctionality in 2D materials by varying the properties in a controllable and reversible manner.

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First-principles investigation on electrical and adsorption properties of the ZnO/Silicene heterostructures: The role of Ag and N co-doping and external electric field

Cited by 12 publications

References 31 publications

Adsorption Characteristics between Ti Atoms of TiO2(100) and Corrosive Species of CO2-H2S-Cl− System in Oil and Gas Fields

Adsorption Characteristics between Ti Atoms of TiO2(100) and Corrosive Species of CO2-H2S-Cl− System in Oil and Gas Fields

Tunable electronic and optical properties of BAs/WTe₂ heterostructure for theoretical photoelectric device design

Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure

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First-principles investigation on electrical and adsorption properties of the ZnO/Silicene heterostructures: The role of Ag and N co-doping and external electric field

Cited by 12 publications

References 31 publications

Adsorption Characteristics between Ti Atoms of TiO2(100) and Corrosive Species of CO2-H2S-Cl− System in Oil and Gas Fields

Adsorption Characteristics between Ti Atoms of TiO2(100) and Corrosive Species of CO2-H2S-Cl− System in Oil and Gas Fields

Tunable electronic and optical properties of BAs/WTe2 heterostructure for theoretical photoelectric device design

Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure

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Tunable electronic and optical properties of BAs/WTe₂ heterostructure for theoretical photoelectric device design