Controlling magnetic-semiconductor properties of the Si- and Al-doped blue phosphorene monolayer

Doping has been widely employed as an efficient method to diversify the materials properties. In this work, the structural, magnetic, and electronic properties of pristine, aluminum(Al)-, and silicon(Si)-doped blue phosphorene monolayer are investigated using first-principles calculations. Pristine monolayer is a non-magnetic wide gap semiconductor with a band gap of 1.81 eV. The 1Si-doped system is a ferromagnetic semiconductor. However, the magnetism is turned off when increasing the dopant composition with small Si-Si distance. Further separating the dopants recovers step by step the magnetic properties, and an antiferromagnetic(AFM)-ferromagnetic(FM) state transition will take place at large dopants separation. In contrast, Al doping retains the non-magnetic semiconductor behavior of blue phosphorene. However, significant energy gap reduction is achieved, where this parameter exhibits a strong dependence on the dopant concentration and doping configuration. Such control may also induce the indirect-direct gap transition. Our results introduce prospective two-dimensional (2D) materials for applications in spintronic and optoelectronic nano devices, which can be realized and stabilized in experiments as suggested by the calculated formation and cohesive energies.

Density Functional Theory Study of B, N, and Si Doped Penta-Graphene as the Potential Gas Sensors for NH3 Detection

Designing a high-performance gas sensor to efficiently detect the hazardous NH3 molecule is beneficial to air monitoring and pollution control. In this work, the first-principles calculations were employed to investigate the adsorption structures, electronic characteristics, and gas sensing properties of the pristine and B-, N-, P-, Al-, and Si-doped penta-graphene (PG) toward the NH3, H2S, and SO2 molecules. The results indicate that the pristine PG is insensitive to those toxic gases due to the weak adsorption strength and long adsorption distance. Nevertheless, the doping of B, N, Al, and Si (B and Al) results in the transition of NH3 (H2S and SO2) adsorption from physisorption to chemisorption, which is primarily ascribed to the large charge transfer and strong orbital hybridizations between gas molecules and doping atoms. In addition, NH3 adsorption leads to the remarkable variation of electrical conductivity for the B-, N-, and Si-doped PG, and the adsorption strength of NH3 on the B-, N-, and Si-doped PG is larger than that of H2S and SO2. Moreover, the chemically adsorbed NH3 molecule on the N-, B-, and Si-doped PG can be effectively desorbed by injecting electrons into the systems. Those results shed light on the potential application of PG-based nanosheets as reusable gas sensors for NH3 detection.

Impacts of Si-doping on vacancy complex formation and their influences on deep ultraviolet luminescence dynamics in Al x Ga1-x N films and multiple quantum wells grown by metalorganic vapor phase epitaxy

To give a clue for increasing emission efficiencies of Al x Ga1-x N-based deep ultraviolet light emitters, the origins and influences on carrier concentration and minority carrier lifetime (τminority), which determines the internal quantum efficiency, of midgap recombination centers in c-plane Si-doped Al0.60Ga0.40N epilayers and Al0.68Ga0.32N quantum wells (QWs) grown by metalorganic vapor phase epitaxy were studied by temporally and spatially resolved luminescence measurements, making a correlation with the results of positron annihilation measurement. For the Al0.60Ga0.40N epilayers, τminority decreased as the concentration of cation vacancies (VIII) increased, indicating that VIII, most probably decorated with nitrogen vacancies (VN), VIII(VN) n , are major nonradiative recombination centers (NRCs). For heavily Si-doped Al0.60Ga0.40N, a generation of electron-compensating complexes (VIII-SiIII) is suggested. For lightly Si-doping regime, τminority of the QW emission was increased by appropriate Si-doping in the wells, which simultaneously increased the terrace width. The importance of wetting conditions is suggested for decreasing the NRC concentration.

Synergetic effect of Si addition on mechanical properties in face-centered-cubic high entropy alloys: A first-principles study

High-entropy alloys (HEA) have been receiving increased attention for their excellent mechanical properties. Our recent study revealed that Si-doped face-centered cubic (FCC) HEAs have great potential to improve both strength and ductility. Here, we carried out first-principles calculations in cooperation with Monte Carlo simulation and structural factor analysis to explore the effect of Si addition on the macroscopic mechanical properties. As a result, Si addition increased the local lattice distortion and the stacking fault energy. Furthermore, the short-range order formation in Si-doped alloy caused highly fluctuated stacking fault energy. Thus, the heterogeneous solid solution states in which low and high stacking fault regions are distributed into the matrix were nucleated. This unique feature in Si-doped FCC-HEA induces ultrafine twin formation in Si-doped alloys, which can be a dominant factor in improving both strength and ductility.

Synthesis of Highly Active Si-doped TiO2 Nanotube/SnS Hybrids for Photocatalytic Degradation of Toxic Dyes

Heterostructures with nanoscale sizes have great superiorities in photocatalytic environment decontaminant because of their efficient interface charge transfer and great surface area. This work reports the facile fabrication of nano-tubular TiO2 and Si-doped TiO2 (NTs) hybridizing SnS nanocrystallites and their high-efficient photocatalytic activity. The fabricated nanostructures show wide light absorption in the UV-visible region. The SBET, light absorption, hydrophilicity, and photo-induced super hydrophilicity were enhanced by Si-doping and SnS modification. Moreover, high-efficient interface charge transfer was produced after the SnS modification and further enhanced by the Si doping because of band structure modulation. Thus, the Si-doped TiO2 nanotubes/SnS heterostructures showed a remarkably enhanced photocatalytic and Fenton-like photocatalytic activities in dye wastewater treatment than the TiO2 NTs. This work suggests potential materials and their facile fabrication process for the photocatalytic application of environmental decontamination.

Fabrication of an acetone gas sensor based on Si doped WO3 nanorods prepared by reactive magnetron co-sputtering with OAD technique

Gas sensing technology is currently applied in a variety of applications. In medical applications, gas sensors can be used for the detection of the biomarker in various diseases, metabolic disorders, diabetes mellitus, asthma, renal, liver diseases, and lung cancer. In this study, we present acetone sensing characteristics of Si-doped WO3 nanorods prepared by a DC reactive magnetron co-sputtering with an oblique-angle deposition (OAD) technique. The composition of Si-doped in WO3 has been studied by varying the electrical input power applied to the Si sputtered target. The nanorods film was constructed at the glancing angle of 85°. After deposition, the films were annealed at 400 ◦C for 4 hrs in the air. The microstructures and phases of the materials were characterized by X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and field-emission scanning electron microscopy (FESEM). The results showed that 1.43 wt% Si-doped WO3 thin film exhibited the maximum response of 5.92 towards 100 ppm of acetone at performing temperature (350 °C), purifying dry air carrier. The process exposed in this work demonstrated the potential of high sensitivity acetone gas sensor at low concentration and may be used as an effective tool for diabetes non-invasive monitoring.