Search Results (48)

The spin wave renormalization processes in two-dimensional van der Waals ferromagnetic monolayers are investigated using an established non-bosonic diagram technique based on the drone-fermion perturbation method. The aim is to evaluate the damping of the long-wavelength spin wave modes at temperatures below the Curie temperature. In addition to the multi-magnon scattering processes, which typically dominate at low temperatures, an additional mechanism is found here that becomes important at elevated temperatures. This spin disorder damping mechanism, which was mainly studied previously in bulk magnetic materials and thicker films, features a spin wave or magnon being scattered by the magnetic disorder that is present when a longitudinal spin component undergoes large thermal fluctuations. The magnetic ordering in the monolayers is stabilized by an out-of-plane single-ion or Ising-type anisotropy, which influences the damping properties. Numerical results are derived for monolayer films of the van der Waals ferromagnet Cr₂Ge₂Te₆. Full article

This study demonstrates, for the first time, the formation of a hemiester of carbonic acid on self-assembled monolayers using voltammetric techniques and redox probes. A gold electrode (GE) was modified with 2-mercaptoethanol (ME) through self-assembly. With this modified electrode (GE-ME), a well-defined peak was observed by differential pulse voltammetry (DPV) for the negatively charged redox probe, ferricyanide/ferrocyanide, [Fe(CN)₆]³⁻/⁴⁻, in sodium acetate as an electrolyte adjusted to pH 8.2. In the presence of dissolved CO₂ in equilibrium with bicarbonate, there is a decrease in the ferrocyanide peak current with time (~30% in 60 min), attributed to the formation of hemiester 2-mercapto ethyl carbonate at the GE-ME/solution interface. Similarly, dissolved CO₂ and bicarbonate also affect the electrochemical impedance measurements by increasing resistance to the charge transfer process with time (elevation of Rct values), compatible with the formation of the hemiester. The addition of barium salt led to the displacement of the equilibrium towards BaCO₃ precipitation and consequent dissociation of the hemiester, attested by the recovery of the initial ferricyanide DPV signal. With the positively charged redox probe [Ru(NH₃)₆]²⁺, no decrease in the DPV peak was observed during the formation of the hemiester by reaction with bicarbonate. The repulsion of [Fe(CN)₆]³⁻, but not of [Ru(NH3)₆]²⁺, suggests that the formed species is the negatively charged 2-mercapto-ethyl carbonate, i.e., the hemiester with a dissociated proton. Due to the lack of a voltammetric signal from the hemiester itself, the formation of a self-assembled layer of thio-alcohol followed by the gradual formation of the corresponding carbonic acid hemiester allowed us to reach an elegant way of electrochemically demonstrating the formation of these species. Full article

Germanium (Ge) has long been recognized for its superior carrier mobility and narrower band gap compared to silicon, making it a promising candidate in microelectronics and optoelectronics. The recent demonstration of good biocompatibility, combined with the ability to selectively functionalize its surface, establishes the way for its use in biosensing and bioimaging. This review provides a comprehensive analysis of the most recent advancements in the wet chemical functionalization of germanium surfaces. Wet chemical methods, including Grignard reactions, hydrogermylation, self-assembled monolayers (SAMs) formation, and arylation, are discussed in terms of their stability, surface coverage, and potential for preventing reoxidation, one of the main limits for Ge practical use. Special emphasis is placed on the characterization techniques that have advanced our understanding of these functionalized surfaces, which are crucial in the immobilization of molecules/biomolecules for different technological applications. This review emphasizes the dual functionality of surface passivation techniques, demonstrating that, in addition to stabilizing and protecting the active material, surface functionalization can impart new functional properties for germanium-based biosensors and semiconductor devices. Full article

Recently, the application of two–dimensional (2D) piezoelectric materials has been seriously hindered because most of them possess only in–plane piezoelectricity but lack out–of–plane piezoelectricity. In this work, using first–principles calculation, by atomic substitution of penta–graphene (PG) with tiny out–of–plane piezoelectricity, we design and predict stable 2D X–PG (X = Si or Ge) semiconductors with excellent in–plane and out–of–plane piezoelectricity and extremely high in–plane hole mobility. Among them, Ge–PG exhibits better performance in all aspects with an in–plane strain piezoelectric coefficient d₁₁ = 8.43 pm/V, an out–of–plane strain piezoelectric coefficient d₃₃ = −3.63 pm/V, and in–plane hole mobility μ_h = 57.33 × 10³ cm² V⁻¹ s⁻¹. By doping Si and Ge atoms, the negative Poisson’s ratio of PG approaches zero and reaches a positive value, which is due to the gradual weakening of the structure’s mechanical strength. The bandgaps of Si–PG (0.78 eV) and Ge–PG (0.89 eV) are much smaller than that of PG (2.20 eV), by 2.82 and 2.47 times, respectively. This indicates that the substitution of X atoms can regulate the bandgap of PG. Importantly, the physical mechanism of the out–of–plane piezoelectricity of these monolayers is revealed. The super–dipole–moment effect proposed in the previous work is proved to exist in PG and X–PG, i.e., it is proved that their out–of–plane piezoelectric stress coefficient e₃₃ increases with the super–dipole–moment. The e₃₃–induced polarization direction is also consistent with the super–dipole–moment direction. X–PG is predicted to have prominent potential for nanodevices applied as electromechanical coupling systems: wearable, ultra–thin devices; high–speed electronic transmission devices; and so on. Full article

Carbon-based novel low-dimensional XC/YC (with X, Y ≡ Si, Ge, and Sn) heterostructures have recently gained considerable scientific and technological interest in the design of electronic devices for energy transport use in extreme environments. Despite many efforts made to understand the structural, electronic, and vibrational properties of XC and X_xY_1−xC alloys, no measurements exist for identifying the phonon characteristics of superlattices (SLs) by employing either an infrared and/or Raman scattering spectroscopy. In this work, we report the results of a systematic study to investigate the lattice dynamics of the ideal ${\left(\mathrm{X}\mathrm{C}\right)}_{\mathrm{m}}$/${\left(\mathrm{Y}\mathrm{C}\right)}_{\mathrm{n}}$ as well as graded ${\left(\mathrm{X}\mathrm{C}\right)}_{10-∆}/{\left({\mathrm{X}}_{0.5}{\mathrm{Y}}_{0.5}\mathrm{C}\right)}_{∆}/{\left(\mathrm{Y}\mathrm{C}\right)}_{10-∆}/{\left({\mathrm{X}}_{0.5}{\mathrm{Y}}_{0.5}\mathrm{C}\right)}_{∆}$ SLs by meticulously including the interfacial layer thickness $∆$ (≡1–3 monolayers). While the folded acoustic phonons (FAPs) are calculated using a Rytov model, the confined optical modes (COMs) and FAPs are described by adopting a modified linear-chain model. Although the simulations of low-energy dispersions for the FAPs indicated no significant changes by increasing $∆$, the results revealed, however, considerable “downward” shifts of high frequency COMs and “upward” shifts for the low energy optical modes. In the framework of a bond polarizability model, the calculated results of Raman scattering spectra for graded SLs are presented as a function of $∆.$ Special attention is paid to those modes in the middle of the frequency region, which offer strong contributions for enhancing the Raman intensity profiles. These simulated changes are linked to the localization of atomic displacements constrained either by the XC/YC or YC/XC unabrupt interfaces. We strongly feel that this study will encourage spectroscopists to perform Raman scattering measurements to check our theoretical conjectures. Full article

Hydrogen generation by photocatalytic water-splitting holds great promise for addressing the serious global energy and environmental crises, and has recently received significant attention from researchers. In this work, a method of assembling GeC/MXY (M = Zr, Hf; X, Y = S, Se) heterojunctions (HJs) by combining GeC and MXY monolayers (MLs) to construct direct Z-scheme photocatalytic systems is proposed. Based on first-principles calculations, we found that all the GeC/MXY HJs are stable van der Waals (vdW) HJs with indirect bandgaps. These HJs possess small bandgaps and exhibit strong light-absorption ability across a wide range. Furthermore, the built-in electric field (BIEF) around the heterointerface can accelerate photoinduced carrier separation. More interestingly, the suitable band edges of GeC/MXY HJs ensure sufficient kinetic potential to spontaneously accomplish water redox reactions under light irradiation. Overall, the strong light-harvesting ability, wide light-absorption range, small bandgaps, large heterointerfacial BIEFs, suitable band alignments, and carrier migration paths render GeC/MXY HJs highly efficient photocatalysts for overall water decomposition. Full article

Two-dimensional (2D) ferromagnets have attracted significant interest for their potential in spintronic device miniaturization, especially since the discovery of ferromagnetic ordering in monolayer materials such as CrI₃ and Fe₃GeTe₂ in 2017. This study presents a detailed investigation into the effects of the Hubbard U parameter, biaxial strain, and structural distortions on the magnetic characteristics of T″-phase VTe₂. We demonstrate that setting the Hubbard U to 0 eV provides an accurate representation of the observed structural, magnetic, and electronic features for both bulk and monolayer T″-phase VTe₂. The application of strain reveals two distinct ferromagnetic states in the monolayer T″-phase VTe₂, each characterized by minor structural differences, but notably different magnetic moments. The T″-1 state, with reduced magnetic moments, emerges under compressive strain, while the T″-2 state, featuring increased magnetic moments, develops under tensile strain. Our analysis also compares the magnetic anisotropy between the T and T″ phases of VTe₂, highlighting that the periodic lattice distortion in the T″-phase induces an in-plane anisotropy, which makes it a material with an easy-axis of magnetization. Monte Carlo simulations corroborate our findings, indicating a high Curie temperature of approximately 191 K for the T″-phase VTe₂. Our research not only sheds light on the critical aspects of the VTe₂ system but also suggests new pathways for enhancing low-dimensional magnetism, contributing to the advancement of spintronics and straintronics. Full article

Owing to the tunable bandgap and high thermodynamic stability, anisotropic monolayer (ML) GeAs have arisen as an attractive candidate for electronic and optoelectronic applications. The contact properties of ML GeAs with 2D metal (graphene, Ti₂CF₂, V₂CF₂, and Ti₃C₂O₂) and Cu electrodes are explored along two principal axes in field-effect transistors (FET) by employing ab initio electronic structure calculations and quantum transport simulations. Weak van der Waals interactions are found between ML GeAs and the 2D metal electrodes with the band structure of ML GeAs kept the same, while there is a strong interaction between ML GeAs and the Cu metal electrode, resulting in the obvious hybridization of the band structure. Isotropic contact properties are seen along the two principal directions. P-type lateral Schottky contacts are established in ML GeAs FETs with Ti₃C₂O₂, graphene, and Ti₂CF₂ metals, with a hole Schottky barrier height (SBH) of 0.12 (0.20), 0.15 (0.11), and 0.29 (0.21) eV along the armchair (zigzag) direction, respectively, and an n-type lateral Schottky contact is established with the Cu electrode with an electron SBH of 0.64 (0.57) eV. Surprisingly, ML GeAs forms ideal p-type Ohmic contacts with the V₂CF₂ electrode. The results provide a theoretical foundation for comprehending the interactions between ML GeAs and metals, as well as for designing high-performance ML GeAs FETs. Full article

Systematic results of lattice dynamical calculations are reported as a function of m and n for the novel (SiC)_m/(GeC)_n superlattices (SLs) by exploiting a modified linear-chain model and a realistic rigid-ion model (RIM). A bond polarizability method is employed to simulate the Raman intensity profiles (RIPs) for both the ideal and graded (SiC)_10-Δ/(Si_0.5Ge_0.5C)_Δ/(GeC)_10-Δ/(Si_0.5Ge_0.5C)_Δ SLs. We have adopted a virtual-crystal approximation for describing the interfacial layer thickness, Δ (≡0, 1, 2, and 3 monolayers (MLs)) by selecting equal proportions of SiC and GeC layers. Systematic variation of Δ has initiated considerable upward (downward) shifts of GeC-(SiC)-like Raman peaks in the optical phonon frequency regions. Our simulated results of RIPs in SiC/GeC SLs are agreed reasonably well with the recent analyses of Raman scattering data on graded short-period GaN/AlN SLs. Maximum changes in the calculated optical phonons (up to ±~47 cm⁻¹) with Δ = 3, are proven effective for causing accidental degeneracies and instigating localization of atomic displacements at the transition regions of the SLs. Strong Δ-dependent enhancement of Raman intensity features in SiC/GeC are considered valuable for validating the interfacial constituents in other technologically important heterostructures. By incorporating RIM, we have also studied the phonon dispersions [${{{\mathsf{\omega }}_{}}_{\mathrm{j}}^{\mathrm{S}\mathrm{L}}}_{}\left(\overrightarrow{\mathbf{q}}\right)$] of (SiC)_m/(GeC)_n SLs along the growth [001] as well as in-plane [100], [110] directions [i.e., perpendicular to the growth]. In the acoustic mode regions, our results of ${{{\mathsf{\omega }}_{}}_{\mathrm{j}}^{\mathrm{S}\mathrm{L}}}_{}\left(\overrightarrow{\mathbf{q}}\right)$ have confirmed the formation of mini-gaps at the zone center and zone edges while providing strong evidences of the anti-crossing and phonon confinements. Besides examining the angular dependence of zone-center optical modes, the results of phonon folding, confinement, and anisotropic behavior in (SiC)_m/(GeC)_n are compared and contrasted very well with the recent first-principles calculations of (GaN)_m/(AlN)_n strained layer SLs. Full article

Cross-linked polymer blends from natural compounds, namely gelatin (Gel), chitosan (CS), and synthetic poly (vinyl alcohol) (PVA), have received increasing scrutiny because of their versatility, biocompatibility, and ease of use for tissue engineering. Previously, Gel/CS/PVA [1:1:1] hydrogel produced via the freeze-drying process presented enhanced mechanical properties. This study aimed to investigate the biocompatibility and chondrogenic potential of a steam-sterilized Gel/CS/PVA hydrogel using differentiation of human adipose-derived mesenchymal stromal cells (AD-hMSC) and cartilage marker expression. AD-hMSC displayed fibroblast-like morphology, 90% viability, and 69% proliferative potential. Mesenchymal profiles CD73 (98.3%), CD90 (98.6%), CD105 (97.0%), CD34 (1.11%), CD45 (0.27%), HLA-DR (0.24%); as well as multilineage potential, were confirmed. Chondrogenic differentiation of AD-hMSC in monolayer revealed the formation of cartilaginous nodules composed of glycosaminoglycans after 21 days. Compared to nonstimulated cells, hMSC-derived chondrocytes shifted the expression of CD49a from 2.82% to 40.6%, CD49e from 51.4% to 92.2%, CD54 from 9.66 to 37.2%, and CD151 from 45.1% to 75.8%. When cultured onto Gel/CS/PVA hydrogel during chondrogenic stimulation, AD-hMSC changed to polygonal morphology, and chondrogenic nodules increased by day 15, six days earlier than monolayer-differentiated cells. SEM analysis showed that hMSC-derived chondrocytes adhered to the surface with extended filopodia and abundant ECM formation. Chondrogenic nodules were positive for aggrecan and type II collagen, two of the most abundant components in cartilage. This study supports the biocompatibility of AD-hMSC onto steam-sterilized GE/CS/PVA hydrogels and its improved potential for chondrocyte differentiation. Hydrogel properties were not altered after steam sterilization, which is relevant for biosafety and biomedical purposes. Full article

Since the discovery of the low-temperature, long-range ferromagnetic order in monolayers Cr₂Ge₂Te₆ and CrI₃, many efforts have been made to achieve a room temperature (RT) ferromagnet. The outstanding deformation ability of two-dimensional (2D) materials provides an exciting way to mediate their intrinsic ferromagnetism (FM) with strain engineering. Here, we summarize the recent progress of strain engineering of intrinsic FM in 2D van der Waals materials. First, we introduce how to explain the strain-mediated intrinsic FM on Cr-based and Fe-based 2D van der Waals materials through ab initio Density functional theory (DFT), and how to calculate magnetic anisotropy energy (MAE) and Curie temperature (T_C) from the interlayer exchange coupling J. Subsequently, we focus on numerous attempts to apply strain to 2D materials in experiments, including wrinkle-induced strain, flexible substrate bending or stretching, lattice mismatch, electrostatic force and field-cooling. Last, we emphasize that this field is still in early stages, and there are many challenges that need to be overcome. More importantly, strengthening the guideline of strain-mediated FM in 2D van der Waals materials will promote the development of spintronics and straintronics. Full article

In recent years, two-dimensional (2D) materials have attracted significant attention due to their distinctive properties, including exceptional mechanical flexibility and tunable electronic properties. Via the first-principles calculation, we investigate the effect of strain on the electronic properties of monolayer SnP₂S₆ and GeP₂S₆. We find that monolayer SnP₂S₆ is an indirect bandgap semiconductor, while monolayer GeP₂S₆ is a direct bandgap semiconductor. Notably, under uniform biaxial strains, SnP₂S₆ undergoes an indirect-to-direct bandgap transition at 4.0% biaxial compressive strains, while GeP₂S₆ exhibits a direct-to-indirect transition at 2.0% biaxial tensile strain. The changes in the conduction band edge can be attributed to the high-symmetry point Γ being more sensitive to strain than K. Thus, the relocation of the conduction band and valence band edges in monolayer SnP₂S₆ and GeP₂S₆ induces a direct-to-indirect and indirect-to-direct bandgap transition, respectively. Consequently, the strain is an effective band engineering scheme which is crucial for the design and development of next-generation nanoelectronic and optoelectronic devices. Full article

GeSe monolayer (ML) has recently attracted much interest due to its unique structure and excellent physical properties that can be effectively tuned through single doping of various elements. However, the co-doping effects on GeSe ML are rarely studied. In this study, the structures and physical properties of Mn-X (X = F, Cl, Br, I) co-doped GeSe MLs are investigated by using first-principle calculations. The formation energy and phonon disspersion analyses reveal the stability of Mn-Cl and Mn-Br co-doped GeSe MLs and instability of Mn-F and Mn-I co-doped GeSe MLs. The stable Mn-X (X = Cl, Br) co-doped GeSe MLs exhibit complex bonding structures with respect to Mn-doped GeSe ML. More importantly, Mn-Cl and Mn-Br co-doping can not only tune magnetic properties, but also change the electronic properties of GeSe MLs, which makes Mn-X co-doped GeSe MLs indirect band semiconductors with anisotropic large carrier mobility and asymmetric spin-dependent band structures. Furthermore, Mn-X (X = Cl, Br) co-doped GeSe MLs show weakened in-plane optical absorption and reflection in the visible band. Our results may be useful for electronic, spintronic and optical applications based on Mn-X co-doped GeSe MLs. Full article

Two-dimensional materials have been developed as novel photovoltaic and photocatalytic devices because of their excellent properties. In this work, four δ-IV–VI monolayers, GeS, GeSe, SiS and SiSe, are investigated as semiconductors with desirable bandgaps using the first-principles method. These δ-IV–VI monolayers exhibit exceptional toughness; in particular, the yield strength of the GeSe monolayer has no obvious deterioration at 30% strain. Interestingly, the GeSe monolayer also possesses ultrahigh electron mobility along the x direction of approximately 32,507 cm²·V⁻¹·s⁻¹, which is much higher than that of the other δ-IV–VI monolayers. Moreover, the calculated capacity for hydrogen evolution reaction of these δ-IV–VI monolayers further implies their potential for applications in photovoltaic and nano-devices. Full article

This study investigates the electronic properties of a single layer of the novel Janus material GeSnS2 using density functional theory. By utilizing the hybrid functional HSE06 in addition to the standard PBE approximation, the study aims to obtain accurate findings about how changes in strain and electric field affect the material’s electronic properties. The results of the study reveal that the bandgap energy of the GeSnS2 monolayer is 2.15 eV and that it exhibits an indirect bandgap behavior. The study also shows that by applying strain or an electric field, the bandgap of the material can be changed, which has significant implications for the material’s potential applications. The study found that when strain is applied, the bandgap changes significantly. Furthermore, the study discovered that the electric field has a slight effect on changing the bandgap of GeSnS2 monolayer when the electric field is changed from 0 to 8 V/nm, and a band shift occurs under certain conditions. The study provides valuable insight into the potential of GeSnS2 and opens the door for further research in this field. Full article