Cd Substitution Research Articles

Adsorption Characteristics of Cadmium onto Calcite and Its Agricultural Environmental Relevance

Calcite (CaCO3), a common component of calcium-based fertilizers, has been recognized for its effectiveness as a cadmium (Cd) immobilization agent in the solidification/stabilization (S/S) method. This strategy is a widely used chemical remediation technique aimed at reducing the bioavailability and toxicity of Cd in contaminated soils. This study comprehensively evaluated the potential of calcite for Cd remediation through geochemical analyses, including adsorption isotherms, saturation index, ion concentration changes, and X-ray diffraction (XRD) analysis. Adsorption isotherm experiments indicated that Cd adsorption onto calcite aligns more closely with the Freundlich isotherm model, suggesting a heterogeneous surface with a maximum adsorption capacity of 1.56 mg g−1. Based on chemical states result, optimal conditions for CdCO3 precipitation with low Cd concentrations were identified at pH above 7.9. XRD analysis confirmed the formation of Ca0.67Cd0.33CO3 at higher Cd concentrations, indicating that chemisorption is the dominant immobilization mechanism. Additionally, variations in Ca2+ and CO32− concentrations supported the substitution of Cd for Ca on the calcite surface. These findings highlight calcite’s potential as an effective material for Cd immobilization, providing valuable insights for the developing more sustainable soil remediation strategies.

Insight into the structure, spectroscopic, Raman, photo luminance and electrical properties Cd substituted Ba–Zn R-type hexaferrites

The impact of cadmium (Cd) substitution on structural, spectral, and dielectric properties of R-type hexagonal ferrites BaZn2-xCdxFe4O11 has been investigated. These were synthesized by auto-combustion sol-gel route. The single phase of R-type hexaferrites confirmed using X-ray diffraction analysis. This spectroscopy predicted the specific absorption bands belonging to hexagonal ferrites. There was a decline in dielectric loss and dielectric constant. This is due to electric polarization and little grain growth. Ac-conductivity shows an increasing behavior with frequency. The value of the slope extracted from the curve of log (ac) and log (ω) was found in the range 0.2–0.8 GHz. The variation in dielectric parameters of all samples with an increment of dopant (cadmium) and frequency suggests that these materials are important in high-frequency applications. Two distinct modes were observed in Raman analysis at 235 cm−1 and 330 cm−1. P.L. spectra explain the mechanism of absorption and emission.

Optimization of current density of dye-sensitized solar cells by Cd substitution in the electron transport layer

Optimization of current density of dye-sensitized solar cells by Cd substitution in the electron transport layer

Unveiling the impact of Cd and Zn substitutions on the structural, mechanical, electronic, and optical properties of SrS: A first principles analysis

This study employs ab-initio calculations based on density functional theory (DFT) to comprehensively investigate the multifaceted effects of Cd and Zn substitutions on the structural stability, mechanical behavior, electronic characteristics, and optical properties of SrS alloy. Structural analysis unveils a marginal reduction in lattice parameters for both doped compounds, signifying a subtle influence on the crystalline structure. Mechanical evaluation reveals that SrS and Sr0.75Cd0.25S keep their intrinsic brittleness, whereas the inclusion of 25 % Zn imparts a subtle ductile nature. The conservation of rigidity is observed post-doping, albeit with anisotropic features and differing degrees of stiffness among the compounds. Investigating electronic properties, the band gap of Sr0.75Cd0.25S persists as an indirect transition between M and Γ points, mirroring SrS's behavior. In contrast, a remarkable transformation is noted with 25 % Zn doping, shifting SrS to a direct band gap semiconductor. Interestingly, Cd and Zn incorporation leads to a band gap reduction, suggesting potential avenues for tuning the material's electronic behavior. Dielectric constant analyses unravel intriguing phenomena. The binary compound exhibits Mie resonance across the visible-infrared spectrum, a feature that contracts to the infrared range after doping. This nuanced shift has direct implications on the material's interaction with incident light and its resulting optical properties. Evaluation of the refractive index, absorption coefficient, reflectivity, and optical conductivity demonstrates a striking resemblance in the optical behavior of Sr0.75Zn0.25S and Sr0.75Cd0.25S to the pristine SrS alloy.

Exploring the transformation: High-dosage gamma irradiation's role in tuning structural, optical, and electrical properties of cadmium-doped lead sulfide (PbS) nanoparticles

The effects of gamma irradiation on Cadmium-doped PbS (Cd-PbS) nanoparticles are thoroughly examined in this lattice study. The study sheds light on the changes in structural, morphological, and electrical properties brought about by Cd doping and gamma irradiation by employing a variety of methods such as X-ray diffraction, FESEM imaging, EDAX analysis, Raman spectroscopy, photoluminescence (PL) spectra, and Hall effect measurements. The Cd-doped PbS shows a fluctuating crystallite size as the average size first increases by ∼3 nm and then decreases by ∼3 nm with Cd concentration. This is due to the induced strain by the Cd dopant, which has a smaller ionic radius compared to Pb ions. With Cd substitution, the bandgap of PbS first decreases from 2.29 eV to 2.19 eV and then increases with mild fluctuations. Meanwhile, gamma irradiation causes these changes, decreasing the bandgap from 2.19 eV to 2.03 eV for lower Cd concentrations (x = 0.005) and increasing it to 2.41 eV for higher concentrations (x=0.01). The Hall data shows a wide range shift in electrical characteristics between the cadmium doped gamma-irradiated sample, and the pure sample, PS0. The electrical mobility increases from 6.05 V−1s−1 for PS0 to 4.95×102 V−1s−1 for GPS3 (higher cadmium concentration of x = 0.02), indicating a significant enhancement in which charge carriers can move through the material post-irradiation. Electrical resistivity shows a drastic increase from 4.42×101 Ωcm in PS0 to 9.41×102 Ωcm in GPS3, suggesting a marked increase in electrical conductivity post-irradiation. The findings demonstrate considerable changes in crystal characteristics, morphological transformations, increased crystallinity, and changed electrical properties, showing the promise of gamma-irradiated Cd-doped PbS in advanced optoelectronic device applications.

Exceptional Thermoelectric Performance of Cu2(Zn,Fe,Cd)SnS4 Thin Films.

High-quality Cu2(Zn,Fe,Cd)SnS4 (CZFCTS) thin films based on the parent CZTS were prepared by aerosol-assisted chemical vapor deposition (AACVD). Substitution of Zn by Fe and Cd significantly improved the electrical transport properties, and monophasic CZFCTS thin films exhibited a maximum power factor (PF) of ∼0.22 μW cm-1 K-2 at 575 K. The quality and performance of the CZFCTS thin films were further improved by postdeposition annealing. CZFCTS thin films annealed for 24 h showed a significantly enhanced maximum PF of ∼2.4 μW cm-1 K-2 at 575 K. This is higher than all reported values for single-phase quaternary sulfide (Cu2BSnS4, B = Mn, Fe, Co, Ni) thin films and even exceeds the PF for most polycrystalline bulk materials of these sulfides. Density functional theory (DFT) calculations were performed to understand the impact of Cd and Fe substitution on the electronic properties of CZTS. It was predicted that CZFCTS would have a smaller band gap than CZTS and a higher density of states (DoS) near the Fermi level. The thermal conductivity and thermoelectric figure of merit (zT) of the CZFCTS thin films have been evaluated, yielding an estimated maximum zT range of 0.18-0.69 at 550 K. The simple processing route and improved thermoelectric performance make CZFCTS thin films extremely promising for thermoelectric energy generation.

A comparative investigation of structural, magnetic and photocatalytic properties of pure, Ce-Ni and Cd-Ni co-doped BiFeO3 nanoparticles

Bismuth ferrite, BiFeO3 (BFO) as well as Ce-Ni, Cd-Ni co-substituted BiFeO3 nanoparticles were prepared using the sol–gel route. XRD and Raman results show a structural phase transformation from rhombohedral (pristine BFO) to orthorhombic in the case of Bi0.94Cd0.06Fe0.94Ni0.06O3 (BCdFNO6), which implies that Cd substitution can induce the obvious transition of crystal structure while Ce substitution Bi0.94Ce0.06Fe0.94Ni0.06O3 (BCeFNO6) cannot. An apparent blue shift can be noted in all the substituted samples and with a reduction of the direct optical bandgap compared with the pristine BFO. The XPS findings show that Ce-Ni and Cd-Ni substitution increases the Fe3+ ions (Cd-Ni co-doped samples reveal the best outcomes), which would be evidence for reducing oxygen vacancies and improving magnetism. Cd-Ni co-substituted into BFO can improve magnetic properties because the ionic radii of Cd2+ ion are smaller than that of Bi3+ ion; moreover, intriguingly, the room temperature magnetic (M−H) hysteresis loops reveal the greatest saturation magnetization value in Cd-Ni co-substituted samples. The co-doped of Cd-Ni, has the greatest degradation activity 99.48 % of MB and 98.76 % of RhB would be successes after 90 min irradiation, which was raised by 9.49 %, 25 % of MB and 9.52 %, 26.92 % of RhB from that of the Ce-Ni co-doped and pristine BFO.

Graph neural networks for predicting structural stability of Cd- and Zn-doped [formula omitted]-CsPbI3

Computational modeling of disordered crystal structures is essential for the study of composition–structure–property relations for many families of functional materials. Efficient and reliable solutions are of great interest due to the promising reduction of labor-intensive calculations through data-driven prediction of target properties. One of the modern problems directly related to this topic is the enhancement of phase stability of functional materials with the required properties. In this work, we address the effects of Cd and Zn substitutions on the Pb sites on the structural stability of inorganic lead halide perovskite CsPbI3 — a semiconductor promising for optoelectronic devices. At room temperature, this material undergoes an undesirable phase transition from the direct band gap “black” to indirect “yellow” (ca. 15 meV/atom more favored) phase. For evaluations of effects caused by the substitutions, we combined the density functional theory (DFT) calculations and graph neural network (GNN) models. At low Cd and Zn contents, complete composition/configuration spaces comprising ca. 200 structures were set and studied using DFT. The GNN models trained on this data were used to predict energetics of ca. 74k structures with higher contents of substitutions and evaluate the energy differences between the phases. Because of the small amount of DFT data, an impact of data subsampling on the quality of predictions was comprehensively studied. Additionally, transfer learning routines were tested using available collections of DFT-derived properties. For the examined models, the root-mean-square errors of ca. 0.7 meV/atom were achieved in predicting formation energies. The data treatment workflows proposed and tested in this study open up perspectives for data-driven research of disordered materials of particular interest with low computational costs.

The effect of the isoelectronic traps on the luminescence properties of Zn1-XCdXO thin films

In this report, Zn1-xCdxO ceramic thin films were deposited by the sol-gel method on an n-type Si (100) substrate. The structure, morphology, and luminescence properties of the thin films were studied. To elucidate the structure and the optical properties of Zn1-xCdxO thin films, our study focuses on the roles of changing the content of the doped Cd and the annealing temperature in Cd-doped ZnO thin films. The Cd doping behavior was investigated by X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), and photoluminescence (PL). The research concentrates on the effects of doping concentration, annealing temperature, and isoelectronic trapping on the crystallization quality and luminescence properties of the thin films. On the basis of the different electronegativity of the doping elements, Cd substitution for Zn forms isoelectronic traps, which influence the intensity of luminescence and change the luminous peaks. By raising the annealing temperature further, the intensity of each diffraction peak of ZnO is gradually increasing, improving the quantity of Cd entering the ZnO crystal lattice. The PL spectra display that the ZnO thin films only appear in yellow-green emission bands, which appear redshift through the incorporation of Cd. With the increase in Cd doping amount, the yellow light luminous center keeps moving in the low energy direction. When the Cd doping amount reaches 20 %, the luminescence intensity reaches its maximum, which holds great promise for its application in light devices.

Single Atom-Engineered NIR-II Gold Clusters with Ultrahigh Brightness and Stability for Acute Kidney Injury.

Near-infrared-II (NIR-II) imaging has shown great potential for monitoring the pathological progression and deep tissue imaging but is limited to present unmet NIR-II agent. Present fluorophores show a promising prospect for NIR-II imaging, but brightness and photostability are still highly challenging during real-time monitoring. In this work, atom-engineered NIR-II Au24 Cd1 clusters with ultrahigh brightness, stability, and photostability are developed via single atomic Cd doping. Single atom Cd substitutions contribute to Cd 4d state in HOMO and redistribution of energy level near the gap, exhibiting 56-fold fluorescence enhancement of Au24 Cd1 clusters. Meanwhile, single atomic Cd reinforces CdAu bond energy, formation energy, and stabilized cluster structure, leading to persistent stability for up to 1month without decay, as well as excellent photostability of 1h without photobleaching, much longer than clinically approved indocyanine green (<5min). In vivo imaging shows gold clusters can monitor acute kidney injury (AKI) even after 72h of injury, enabling evaluating progression at a very long window. Meanwhile, the bioactive gold clusters can alleviate AKI-induced oxidative stress damage and acute neuroinflammation. Single atom-engineered gold clusters exhibit molecular tracking and diagnostic prospect in kidney-related diseases.

Theoretical description of structural, electronic, elastic, mechanical, and optical response of Ba1−xCdxTiO3 for optoelectronic applications

Barium titanate is well-known oxide-based perovskite with numerous potential applications in optoelectronic and energy storage devices. This manuscript aims to present an ab initio study to correlate effect of changes observed in electronic properties with structural, elastic, mechanical, optical and thermodynamic properties as well as acoustic behavior of Cd decorated barium titanate for optoelectronic applications. Cadmium (Cd) inclusion with varying concentrations (x = 0, 0.11, 0.33, 0.55, 0.77, 1) at Barium site was taken into consideration for a systematic study for the tunable character of material. For DFT study, Cambridge Serial Total Energy Package (CASTEP) under generalized gradient approximation was used. Cd substitution at Ba site has turned out to be effective for fine band gap tuning of barium titanate. The band gap gradually decreases except x = 0.11 and make new end material a conductor. Thus provide a way to design a device for optoelectronic application using a tunable band gap mechanism. To investigate the effect of band gap reduction as well as changes observed in other physical quantities, total and partial densities of states along with elemental density of states were computed. It is evident from the results that Cd surely introduces new states in pristine BaTiO3 (BTO), the main cause of electronic change. The question of stability of material was also addressed using extracted mechanical properties from calculated elastic constants and instituted concentrations separately to satisfyBorn’s stability criteria.Parameters based on Debye temperature and wave velocity calculations were also extracted to investigate thermodynamic and acoustic behavior of system.Optical response was evaluated and presented comparatively. Refractive index and static dielectric function increase to 3.24 and 10.50 respectively with gradual inclusion of Cd concentration. It is evident that the presented materials are not only lead-free for environment-friendly energy storage applications but also a promising candidate for solar cell applications because of ideal band gap range. Moreover, improved optical behavior of these materials is claimed to stand out for optoelectronic applications as well as thermoelectric properties.

Theoretical Study of Intrinsic and Extrinsic Point Defects and Their Effects on Thermoelectric Properties of Cu2SnSe3.

Current understanding of the intrinsic point defects and potential extrinsic dopants in p-type Cu2SnSe3 is limited, which hinders further improvement of its thermoelectric performance. Here, we show that the dominant intrinsic defects in Cu2SnSe3 are CuSn and VCu under different chemical conditions, respectively. The presence of VCu will damage the hole conduction network and reduce hole mobility. Besides, we find that the substitution of Al, Ga, In, Cd, Zn, Fe, and Mn for Sn can inhibit the formation of VCu; introducing CuSn, FeSn, MnSn, and NiCu defects can significantly enhance electronic density of states near the Fermi level due to the contribution of 3d orbitals. Therefore, increasing the Cu content and/or introducing the above beneficial dopants appropriately are expected to cause enhancement of carrier mobility and/or thermopower of Cu2SnSe3. Furthermore, introducing AgCu, AlSn, ZnSn, GeSn, and MnSn defects can induce large mass and strain field fluctuations, lowering lattice thermal conductivity remarkably. Present results not only deepen one's insights into point defects in Cu2SnSe3 but also provide us with a guide to improve its thermoelectric properties.

Structural, optical and dielectric properties of chemical vapor transport based synthesis of rice-like nanostructured cadmium zinc oxide films

The cadmium zinc oxide (Cd-ZnO) films are synthesized on glass substrate at 200 sccm argon gas flow rate by chemical vapor transport technique. The synthesized Cd-ZnO films are investigated by X-ray diffraction (XRD), scanning electron microscope (SEM), Raman, Fourier transformed infrared spectroscopy (FTIR) and UV spectrometers. The XRD patterns exhibits the development of various diffraction planes related to Zn, ZnO and CdO phases thereby confirms the formation of polycrystalline Cd-ZnO films. The structural parameters like crystallinity, crystallite size, d-spacing, microstrains, dislocation density, degree of distortion, atomic packing fraction, lattice parameter, bond length and atomic packing factor are associated with increasing weights of Cd powder. The formation of chemical bonding, substitution of Cd+ into ZnO are confirmed by Raman, FTIR and SEM analysis. Red shift in absorption edge and increasing transmittance (> 90%) are associated with increasing weights of Cd powder. Refractive index (2.58–2.63) and energy band gap (3.11–2.87 eV) are increased/decreased with increasing weights of Cd powder. The change in optical, electrical and dielectric parameters of synthesized Cd-ZnO films are strongly associated with increasing weights of Cd powder. Results show that the synthesized Cd-ZnO films can be used for optoelectronics devices.

Defect physics in 2D monolayer I-VII semiconductor AgI

As a brand new two-dimensional (2D) material with promising electronic properties, monolayer I-VII silver iodide (AgI) has the potential for future 2D electronic devices. To advance the development of such devices, the exploration of n-type and p-type conductivities of AgI is indispensable. With first-principles calculations, we systematically investigate the properties of intrinsic defects and extrinsic dopants in monolayer AgI, including atomic structural pictures, formation energies, and ionization energies to offer carriers. Considering the divergence in energies of charged defects in 2D materials when the traditional jellium scheme is used, we adopt an extrapolation approach to overcome the problem. The Ag vacancy (VAg) and Be substitution on Ag site (BeAg) are found to be the most promising p-type and n-type doping candidates, respectively. They could provide bound carriers for transport through the defect-bound band edge states, although the ionization energies are still larger than thermal energy at room temperature. Furthermore, negative-U behaviors are demonstrated in I vacancy (VI), Zn substitution on Ag site (ZnAg), and Cd substitution on Ag site (CdAg). The present work, for the first time, offers a detailed study of the defect physics in 2D I-VII monolayer semiconductor, laying the foundation for subsequent physics and device explorations based on these brand new 2D materials.

A comprehensive DFT study of physical and photocatalytic properties of Sr1-xCdxTiO3

Energy production from economic sources is a matter of concern for the last decade. Motivating from this, different properties of pristine and cadmium-induced SrTiO 3 are probed using first-principles calculations to predict a material for applications, including hydrogen production through water splitting and optoelectronic devices. Cd substituted at Sr site revealed to be more booming than Ti, as brand new gamma points emerged, impacting the electronic formation of pure SrTiO 3 by reducing band gap from 1.78 to 0 eV (GGA) and from 4.326 to 1.68 eV (HSE03). Fermi level shifted to near valence band in Cd substitution, revealing p-type property of semiconductor material. Subsequently, mechanical properties resulting from elastic constants were established, and these materials were finally established to justify the requirements for Born’s stability. We evaluated and compared optical properties of pristine SrTiO 3 with Cd-loaded SrTiO 3 , such as refractive index (3.62), dielectric function, and other optical properties. Pristine and Cd-SrTiO 3 play a vital role in hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and overall water splitting. The studied materials are claimed to be not only lead-free for green energy applications in photocatalytic activity, but also have a band gap range that is ideal for solar cell applications.

A DFT study of optical, elastic, mechanical, and overall water-splitting photocatalytic properties of pristine and Cd substituted BaZrO3: A lead free environment friendly material

First principle calculations are taken into account to investigate different properties like overall water splitting, elastic, mechanical, optical, electronic, and structural, of pure along with cadmium-induced BaZrO3 which is an oxide-based perovskite. Ultra-soft pseudo-potential is integrated within Cambridge Serial Total Energy Package to explore these properties. Generalized gradient approximation suggested by Perdew-Burke Erzenhoff and hybrid functional is taken into account for exchange–correlation potential. Cadmium introduced at Ba site is more successful rather than Zirconiumas brand new gamma points appeared that also influenced the electronic formation of pure BZO minimized band gap from 3.114–0 eV and 4.203–0.470 eV by using GGA-PBE and HSE03 respectively. In Cd substitution case, Fermi level shifted to near valence band which reveals property of semiconductor material called p-type before showing conducting behavior at full replacement of Ba with Cd. Furthermore, mechanical properties derived from elastic constants i.e. Bulk modulus, Shear modulus, Young modulus, Poisson ratio, and finally these materials were established to justify born stability requirements. In addition, Cauchy's pressure along with Pugh's ratio also proved brittle nature of these material compositions. We explored and compared optical properties for example absorption spectra, refractive index (3.1), dielectric function, and reflectivity, as an energy loss function of pure BZO in comparison with Cd loaded BZO. Cd based BZO transforms optical performance considerably therefore this material is more effectivefor optoelectronic devices. Overall water splitting was studied for pure and Cd substituted BaZrO3. The pure and two and Six atoms doped material play a vital role for overall water splitting. It is proposed that the said materials are not only lead free for green energy applications in photocatalytic activity but also that the bandgap range is suitable for solar cell applications.

Enhanced Thermoelectric Performance in Zn1–xCdxSb (x = 0–0.375) Solid Solutions by Dynamic Optimization of Charge Carrier Concentration

ZnSb is a promising thermoelectric (TE) material due to its decent TE conversion efficiency and low cost. However, its full potential for TE applications has not been achieved due to difficulties associated with optimal doping and its unique temperature-dependent charge carrier concentration (n). In this work, we propose a codoping strategy that enables precise control of n, leading to dynamic optimization of the charge carrier concentration. The codoping technique works on the principle of charge compensation between the acceptor impurities and charged vacancies (VZn) which are present in this system. Utilizing this technique, we show that the peak zT (TE figure-of-merit) value in ZnSb can be raised to 1.22 (at 645 K). Further improvement in the TE performance is demonstrated by Cd substitution, which facilitates preferential scattering of phonons and thereby reduction of lattice thermal conductivity. This results in a peak zT value of 1.41 (at 550 K), which is comparable to other state-of-the-art materials in this temperature range. Theoretical estimates of the TE conversion efficiencies indicate values of ηmax = 10% for ZnSb and 12.2% for the Cd-substituted systems, highlighting their potential for TE applications.

Copper (I) or (II) Replacement of the Structural Zinc Ion in the Prokaryotic Zinc Finger Ros Does Not Result in a Functional Domain.

A strict interplay is known to involve copper and zinc in many cellular processes. For this reason, the results of copper’s interaction with zinc binding proteins are of great interest. For instance, copper interferences with the DNA-binding activity of zinc finger proteins are associated with the development of a variety of diseases. The biological impact of copper depends on the chemical properties of its two common oxidation states (Cu(I) and Cu(II)). In this framework, following the attention addressed to unveil the effect of metal ion replacement in zinc fingers and in zinc-containing proteins, we explore the effects of the Zn(II) to Cu(I) or Cu(II) replacement in the prokaryotic zinc finger domain. The prokaryotic zinc finger protein Ros, involved in the horizontal transfer of genes from A. tumefaciens to a host plant infected by it, belongs to a family of proteins, namely Ros/MucR, whose members have been recognized in different bacteria symbionts and pathogens of mammals and plants. Interestingly, the amino acids of the coordination sphere are poorly conserved in most of these proteins, although their sequence identity can be very high. In fact, some members of this family of proteins do not bind zinc or any other metal, but assume a 3D structure similar to that of Ros with the residues replacing the zinc ligands, forming a network of hydrogen bonds and hydrophobic interactions that surrogates the Zn-coordinating role. These peculiar features of the Ros ZF domain prompted us to study the metal ion replacement with ions that have different electronic configuration and ionic radius. The protein was intensely studied as a perfectly suited model of a metal-binding protein to study the effects of the metal ion replacement; it appeared to tolerate the Zn to Cd substitution, but not the replacement of the wildtype metal by Ni(II), Pb(II) and Hg(II). The structural characterization reported here gives a high-resolution description of the interaction of copper with Ros, demonstrating that copper, in both oxidation states, binds the protein, but the replacement does not give rise to a functional domain.

Comparative study of the Zn1-xCdxSb and (Zn1-zCdz)13Sb10 solid solution series

Comparison of the (Zn1-zCdz)13Sb10 and Zn1-xCdxSb series allows better understanding of changes in the transport properties brought by the Cd substitution. Incorporation of a single dopant affects charge transport properties non-monotonously, and these changes are likely dependent on the intrinsic properties of the main phase. The dominant phonon scattering pathway in both solution series remains the Umklapp process even when the Zn:Cd ratio is 1:1, contrary to the expected point defect scattering. Lastly, the electron localization function (ELF) calculations suggested that the bonding character in ZnSb and Zn13Sb10 is well-described using the Zintl-Klemm concept, as a mix of covalent and ionic interactions.

Effects of the Tc, Ru, Rh and Cd substitution doping on the structural, electronic, magnetic and optical properties of blue P monolayer

The effects of the Tc, Ru, Rh and Cd substitution doping on the structural, electronic, magnetic and optical properties of the blue phosphorene (blue P) monolayer have been systematically investigated through first-principles calculations. Pure blue P monolayer is a nonmagnetic semiconductor, the Tc and Cd substitution-doped blue P monolayers change to magnetic half-metal and thus usable in spintronics, the Ru substitution-doped blue P monolayer changes to magnetic semiconductor, but the Rh substitution-doped blue P monolayer is still a nonmagnetic semiconductor as pure blue P monolayer. The binding energy, formation energy and optical absorption results confirm that these 4d transition metal substitution-doped blue P monolayers are not only fabricable experimentally but also have enhanced absorption for visible and infrared lights.