Band Structure Research Articles

Investigating the potential of triclinic ABSe3 (A = Li, Na, K, Rb, Cs; B = Si, Ge, Sn) perovskites as a new class of lead-free photovoltaic materials

In recent years, chalcogenide perovskites have emerged as promising candidates with favorable structural, electrical, and optical properties for photovoltaic applications. This paper explores the structural, electronic, and optical characteristics of ABSe3 perovskites (where A = Li, Na, K, Rb, Cs; B = Si, Ge, Sn) in their triclinic crystallographic phases using density functional theory. The stability of these materials is ensured by calculating formation energies, tolerance factors (Tf), and phonon dispersion. The Eform values of all ABSe3 are negative, suggesting favorable thermodynamic stability. The Tf values range between 0.82 and 1.1, which is consistent with stable perovskites. The phonon dispersion analysis of the chalcogenide perovskites revealed no imaginary frequencies in any of the vibrational modes, confirming their stability. The electronic band structures and corresponding density of states are computed to unveil the semiconducting nature of the studied compounds. These perovskites are promising for high-performance solar cells due to their indirect bandgaps (Eg, 1.10–2.33 eV) and a small difference between these indirect and direct gaps (0.149–0.493 eV). The Eg values increase as the ionic radii of A-site elements increase (Li < Na < K < Rb < Cs). At the B-site, Si-based chalcogenides have the largest Eg values, followed by Sn-based and then Ge-based materials. Furthermore, optical properties such as the real part and imaginary part of the dielectric function, refractive index extinction coefficient, optical conductivity, absorption coefficient, reflectivity, and energy loss are predicted within the energy range of 0–50 eV. Several ABSe3 materials, particularly LiGeSe3 and NaGeSe3, demonstrated optical properties comparable to both traditional and emerging materials, suggesting their potential for effective use in solar cells.

Effect of edge dual-hydrogenation on electronic and magnetic properties of armchair silicon carbide nanoribbons

Using the first-principles calculations, we investigate the electronic and magnetic properties of armchair silicon carbide nanoribbon (aSiCNR) with different combinations of edge dual-hydrogenation. The dual-hydrogenation on the boundary Si or C atom changes it from sp2 hybridization to sp3 hybridization, which will have an important role on the stability of aSiCNR. Only the full dual-hydrogenation on the one edge or two edges don't change the band structure and magnetic moment of aSiCNR. However, the other different combinations of edge dual-hydrogenation can result in aSiCNR exhibiting metallic, semiconductor, and half-metallic properties under non-magnetism state, ferromagnetic and anti-ferromagnetic states. These results may present a new avenue for band engineering of aSiCNR, as well as valuable suggestions for the practical application of SiC based nanomaterials in spintronics and multifunctional nanodevices.

Electronic structure investigation and anisotropic phonon anharmonicity in ternary ZrGeTe4 single crystals

Ternary two-dimensional (2D) transition metal chalcogenides have gained immense attention because of their ability to overcome the intrinsic limitations of their binary counterparts. Layered 2D materials are important for future electronic and photonic devices owing to their low structural symmetry and in-plane anisotropy with tunable bandgap. Herein, the electronic structure and detailed vibrational properties of bulk ZrGeTe4 layered single crystals were investigated using angle-resolved photoemission spectroscopy (ARPES) and Raman scattering (RS). The ARPES results revealed an anisotropic Fermi surface of different momentum along kx and ky from the zone center and an anisotropic band structure with varying band curvatures along the high-symmetry directions. Furthermore, the RS of ZrGeTe4 was investigated under different polarizations and varying temperatures. The polarized RS exhibited twofold and fourfold symmetry orientations in different configurations, revealing the anisotropic phonon dispersions for bulk ZrGeTe4. The observed softening of Raman modes was corroborated with the anharmonic phonon dispersion, which was further supported by our third-order force constant calculations of thermal transport using density functional theory. Low lattice thermal conductivity with increasing temperature is linked with enhanced phonon–phonon scattering, which is evident from the decreased phonon lifetime and peak linewidth. In addition to these fundamental aspects, the anisotropic nature and unique layered structure of such materials reveal their bright future for next-generation nanoelectronic applications.

Impact of Lattice Strain on the Electronic and Thermoelectric Properties of CoAs3 Skutterudite Material

Using density functional theory (DFT) combined with semi‐classical Boltzmann transport theory, the electronic and thermoelectric properties of binary skutterudite CoAs3 material are investigated up to 30 GPa. Elastic properties calculations confirm the mechanical stability at 0 GPa and under varying hydrostatic pressures, with ductility influenced by pressure. To ensure dynamical stability, the phonon dispersion frequencies are computed at both 0 and 30 GPa. Electronic band structure calculations, using the GGA + TB‐mBJ approximation, indicate that CoAs3 initially exhibits a direct band gap at its equilibrium lattice constant, which shifts to become indirect under increasing pressure. To assess the impact of pressure on the thermoelectric properties of CoAs3, the Seebeck coefficient, thermal conductivities, and figure of merit (ZT) are calculated at pressures of 5, 10, 20, and 30 GPa for various temperatures (300, 600, 900, and 1200 K). These computations provide valuable insights into how varying pressures influence the material's thermoelectric performance. The optimal thermoelectric properties in CoAs3 material are achieved at 5 GPa and 1200 K for n‐doping (20 GPa and 600 K for p‐doping), with an ideal doping concentration of 1.5 × 1021 cm−3 (5.5 × 1018 cm−3). Under these conditions, the material reaches a high figure of merit (ZT) value of 0.52 for n‐doping and 0.49 for p‐doping. These findings underscore CoAs3 as a promising candidate for applications in energy harvesting and optoelectronic systems, showcasing its robust thermoelectric performance under precise pressure and temperature conditions.

Beta-cyclodextrin supported Bi2Fe4O9-based n-p/n hetero-homojunction: A leach proof S-scheme photocatalyst for mitigation of micropollutants

The work proffers a novel Bi2Fe4O9 based n-p/n hetero-homojunction that offers excellent photocatalytic activity towards mitigation of three potential pharmaceutical and agrochemical pollutants. Nanoparticles of Prunus Amygdalus Dulcis shell derived carboxyl functionalized reduced graphene oxide (rGO) were encrusted over the surface of hydrothermally fabricated Bi2Fe4O9 nanoplates. Further, hydroxyl functionalization of fabricated composites was performed using beta-cyclodextrin (β-CD) and the fabricated materials were utilized for oxidative degradation of doxorubicin, levofloxacin drugs and malathion pesticide. The proffered modification not only enhanced the catalytic activity but also protected the surface of Bi2Fe4O9, which resulted 89.06 % and 86.84 % suppression in leaching of Fe and Bi ions as that of pristine bismuth ferrite (BF) was achieved with this beneficial modification. Practical viability of fabricated hetero-homojunction was testified via treating real pharmaceutical wastewater at lower concentration. Mott-Schottky (MS), Diffuse reflectance spectroscopy (DRS) and Kelvin Probe Force Microscopy (KPFM) studies were employed to investigate the band structure and charge transfer mechanism of fabricated n-p/n hetero-homojunction.

Photocatalytic H2 evolution over CuCoSe2 nanoparticles decorated TiO2 nanosheets with S-scheme charge separation route

The construction of S-scheme heterojunctions via exploring semiconductors with suitable energy band structures can effectively improve the photocatalytic performance of TiO2. In this work, CuCoSe2/TiO2 heterojunction were prepared using solvent evaporation strategy by their different surface charge properties. The investigation indicates that rates of H2 evolution (rH2) of the system increases significantly from 138.1 (TiO2) to 3773.8 μmol·g−1·h−1 (CuCoSe2/TiO2). It is found that the incorporation of CuCoSe2 can extend the visible light absorption range of the system, increase the electrochemically active surface area, facilitate charge generation and decrease the transfer resistance, reduce the H2 production overpotential and the water contact angle. Further investigation reveals that a bimetallic selenide CuCoSe2 exhibit superior enhancement activity compared to their monometallic selenides (CuSe2, CoSe2) due to the synergistic effect of Co and Cu. Especially, the charge transfer between CuCoSe2 and TiO2 follows S-scheme charge separation route, which can effectively enhance charge separation/migration, reserve e− with strong reducing ability in TiO2, thereby promoting the H2 evolution kinetics. Moreover, the heterojunction also demonstrates exceptional stability throughout the cycle experiment. The present work establishes an experimental basis for the advancement of highly efficient and stable bimetallic selenides related heterojunctions in the field of photocatalytic H2 evolution.

The synthesis of Bi2MoO6 with metallic and nonmetallic vacancies for degradation of LVF in visible light

Defect engineering advantages include regulating the band structure of photocatalytic materials, inhibiting the recombination of photoelectron-hole pairs, and promoting the conversion of photogenerated electrons into active radicals. In this paper, bismuth molybdate (Bi2MoO6) photocatalysts with double vacancies (VBi-O-BMO) were prepared by solvothermal and ionic eutectic solvent methods. EPR, TEM, and XPS results confirmed the successful construction of oxygen and bismuth vacancies on Bi2MoO6. The photocatalytic performance of the prepared catalysts was investigated by photodegradation of levofloxacin hydrochloride (LVF) under visible light. The double vacancies markedly enhanced the photocatalytic properties of Bi2MoO6, with the photodegradation rate of VBi-O-BMO reaching 88.36 % for 40 mg/L LVF within 60 min. Kinetic studies have demonstrated that the reaction rate constant of VBi-O-BMO can reach 0.0351 min−1, which is 3.2 times higher than that of bulk-BMO. This can be attributed to the favorable synergistic effect of oxygen and bismuth double vacancies. VO not only captures oxygen and electrons, facilitating the generation of superoxide radicals (O2−), but also elevates the conduction band position and boosts the reduction capability of Bi2MoO6. VBi not only captures photogenerated holes (h+) to directly impact LVF degradation, but also promotes interfacial charge transfer and inhibits the recombination of electron-hole pairs. Furthermore, the intermediates and degradation pathways of LVF photodegradation were surmised based on the LC-MS analysis. The reaction mechanism of LVF photodegradation by VBi-O-BMO was elucidated through the application of the free radical pathway. This study demonstrates a methodology for the creation of double vacancies in catalysts and the significant potential of VBi-O-BMO for the remediation of antibiotic residues in water under visible light.

Investigation of structural, elastic, electronic, and optical properties of lead-free double perovskites Cs2XBeBr6 (X = Ge, Sn): a first-principles DFT study.

In this study, the structural, elastic, electronic, and optical properties of Cs2GeBeBr6 and Cs2SnBeBr6 halide double perovskites (HDPs) were investigated using density functional theory (DFT) calculations. Notably, the Tran-Blaha modified Becke-Johnson (TB-mBJ) method was employed to predict indirect band gaps of 2.434 eV for Cs2GeBeBr6 and 2.855 eV for Cs2SnBeBr6. The stability of these compounds in a cubic (Fm-3m) structure was confirmed through formation energy, cohesive energy, tolerance factor, and elastic constants. Furthermore, the ductile nature of the materials was demonstrated through Poisson's and Pugh's ratios. Our optical property analysis, spanning the 0-13 eV energy range, revealed key insights into the dielectric functions, extinction coefficient, electron energy loss, refractive index, optical conductivity, reflectivity, and absorption coefficient. These results highlight the potential of Cs2GeBeBr6 and Cs2SnBeBr6 for future optoelectronic and photovoltaic applications. In this investigation, we employed density functional theory (DFT), implemented using the Wien2k package. The exchange and correlation potentials were treated using the generalized gradient approximation (GGA) and the Tran-Blaha modified Becke-Johnson (TB-mBJ) method. To evaluate dynamic stability, we analyzed the phonon band structures using the CASTEP code.

Magnetic interaction induced splitting of bands in hexagonal RMnO3 (R = Lu, Y, and Sc) compounds

In this work, calculations using non-collinear spin density functional theory were performed to study the electronic band structures for different antiferromagnetic orders in hexagonal RMnO3 (R = Lu, Y, and Sc) compounds. These are an important class of multifunctional materials with interesting properties for various applications. By comparing the band structure of different magnetic configurations, it is observed that some of them exhibit band splitting that can be attributed to ferromagnetic interplane coupling. The energy splitting is significantly larger (331 meV) for the ScMnO3 compound, which probably has a higher interplane magnetic interaction. In addition, we report that the spin–orbit coupling also induces a splitting of bands in some regions of the Brillouin zone for those magnetic configurations with a weak magnetic moment along the hexagonal c-axis. These findings offer an intriguing insight into the topological characteristics of hexagonal manganites’ band structure, which was previously unexplored in existing literature. This discovery opens avenues for future investigations in this field.

First principles calculations of double perovskite RbX2Y3O10 (X = Ca, Ba: Y[dbnd]Cd, Ta) materials for photocatalytic applications

Production of oxygen and hydrogen energy through suited photocatalysts by water splitting is the main issue in the modern age. In this regard, the double perovskite Dion-Jacobson materials RbX2Y3O10 (X = Ca, Ba: YCd, Ta) for photocatalytic activity are investigated by using the CASTEP package. The plane-wave (PW) pseudo-potential in the context of the generalized gradient approximation (GGA)-Perdew Burke Ernzerhof (PBE) and local density approximation (LDA) exchange-correlation functional technique is used to investigate the compounds. According to the results, compounds have a tetragonal (a = b≠c) structure with space group 123 (p4/mmm). Compounds Mullikan bond populations were estimated in order to comprehend the bonding characteristics that found a mixed ionic and covalent bonding. According to electronic characteristics, RbBa2Ta3O10, RbBa2Cd3O10, and RbCa2Cd3O10 have semiconductor behavior with indirect bandgap of 2.11 eV, 2.27 eV, and 1.51 eV, respectively, and respond under visible region light. DOS and PDOS are studied to inspect the distinct atom's contribution to electronic band structure. The compounds are mechanically brittle (1.55, 1.39), ductile (1.97), and stable in their natural form, according to elastic constant values. The optical characteristics simulation indicates that compounds have the potential to decompose or oxidize organic contaminants. According to the results, these compounds are suitable for the water-splitting photocatalytic process to produce oxygen and hydrogen.

Revealing the remarkably improved structural, phonon, elastic, optoelectronic and thermoelectric properties of TlXF3(X [formula omitted] Ca, Cd) for energy applications using first-principles approach with hybrid and range-separated hybrid functionals

This study reports the first-principles investigations of flouroperovskites, TlXF3(X = Ca, Cd), within the frame work of Density Functional Theory. A comprehensive and improved data of flouroperovskites on structural, phonon, elasto-mechanical, optoelectronic and thermoelectric properties are carried out using Perdew Burke Ernzerhof-Generalized Gradient Approximation (PBE-GGA), Trans-Blaha modified Becke–Johnson (TB-mBJ), meta GGA, Strongly Constrained and Appropriately Normed (SCAN), hybrid functional including Becke’s three parameter exchange functional with the Lee–Yang–Parr (B3LYP) and range-separated hybrid functional Heyd–Scuseria–Ernzerhof (HSE06). The structures are optimized and stability is proved by energy-volume optimization, formation energy calculations, positive phonon frequencies of phonon dispersion curves and elastic constant criteria. The electronic band structures of both TlCaF3 and TlCdF3 possess direct and indirect nature respectively and density of states are consistent with electronic band structure. The band gaps of TlCaF3 are 4.53 eV (PBE-GGA), 6.19 eV (TB-mBJ), 4.89 eV (SCAN), 6.24 eV (B3LYP) and 5.98 eV (HSE06) and the band gaps of TlCdF3 are 3.74 eV (PBE-GGA), 5.64 eV (TB-mBJ), 4.30 eV (SCAN), 5.83 eV (B3LYP) and 5.53 eV (HSE06). The dynamical stability and brittle response of TlCaF3 and TlCdF3 is confirmed from shear constant, Pugh’s ratio and Poisson’s ratio. The optical and thermoelectric response are studied for optoelectronic and sustainable applications.

Customization of 2D Atomic-Molecular Heterojunction with Manipulatable Charge-Transfer and Band Structure.

Manipulating the properties of 2Dmaterials through meticulously engineered artificial heterojunctions holds great promise for novel device applications. However, existing research on the crucial charge-transfer interactions and energy profile regulation is predominantly focused on 2D van der Waals structures formed via weak van der Waals forces, limiting regulatory efficiency at high costs. Herein, a refined atomic-molecular heterojunction strategy featuring strong covalent bonds between organic molecule and 2D violet phosphorus (VP) atomic crystal is developed, which enables enhanced charge-transfer dynamics and customizable band structure regulation at the molecular level. Both experimentally and theoretically, it is demonstrated that grafting efficiency, charge redistribution, and energy gap regulation critically depend on organic electronegativity, providing a low-cost yet high-efficiency regulatory effect on a large scale. As a proof of concept, the novel VP-molecular heterojunctions exhibit optimized performance in diverse application domains, presenting a general platform for future high-performance device applications.

Investigating the performance of PBL parametrizations in WRF model for front enhanced SES simulation in istanbul megacity

Sea-effect snow (SES) is a meteorological phenomenon resulting from cold air moving over warmer waters. Accurate prediction of SES is vital for emergency management, transportation, and water resource planning. A thundersnow event in Istanbul from 17–19 February 2015 caused significant disruptions, with traffic and flights affected, highways temporarily closed, and trees falling due to heavy snowfall. This study investigates the influence of different parameterization schemes in the Weather Research and Forecasting (WRF) model on SES simulations. Six distinct PBL parameterization schemes were used in a series of WRF simulations. In addition, the following factors pivotal to SES event have also been investigated: 1000–500 hPa thickness, total and latent heat fluxes, radar and satellite analyses, temperature gradients, wind shear, inversion levels, and atmospheric stability indices. Additionally, the formation of SES during the cold front transition further contributed to these elements in the Black Sea region. The simulations displayed notably high total heat flux and latent heat flux values, particularly following the passage of the cold front. Furthermore, the northeast-southwest oriented SES cloud, distinguished by its banded structure, was successfully validated using radar and satellite imagery. However, it's worth noting that the model positioned it farther west than its actual location. This study highlights the challenges in precise prediction and analysis of such convective activities. In this thundersnow event, the local closure schemes, particularly MYNN in first place and second MYJ, demonstrated superior performance compared to non-local schemes within the parameterization options.

Novel Tl2GeX6 (X=Cl,Br) Double Perovskites for Solar Cell, Optoelectronic, and Thermoelectric Applications: A DFT Investigation

This study aims to investigate the structural, mechanical, optical, electronic, and thermoelectric properties of novel double perovskites Tl2GeCl6 and Tl2GeBr6. The Quantum Espresso code was employed to perform the Density Functional Theory (DFT) calculation on the perovskites’ characteristics. The results indicated that both materials exhibit chemical and structural stability, with equilibrium lattice constants of 10.08 Å and 10.55 Å for Tl2GeCl6 and Tl2GeBr6, respectively. The calculated elastic parameters and elastic moduli data also demonstrated that the new double perovskites exhibit mechanical stability while the calculated electronic band structure and the density of states using the PBE functional indicated that the materials are semiconductors with energy gap values of 0.3 eV for Tl2GeBr6 and 1.72 eV for Tl2GeCl6, respectively. Using more accurate SCAN approximation, the energy gaps were refined to 0.53 eV for Tl2GeBr6 and 2.10 eV for Tl2GeCl6. Additionally, the calculated dielectric functions, extinction coefficient and absorption coefficients of Tl2GeCl6 and Tl2GeBr6 strongly suggest the exceptional optical response of these materials. Notably, Tl2GeBr6 is estimated to have a particularly strong visible-light absorption capacity, positioning it as a promising absorber for perovskite solar cells. These findings are also supported by the low reflectivity values observed. Finally, the analysis of their thermoelectric properties revealed the excellent thermoelectric properties of Tl2GeCl6 and Tl2GeBr6, as indicated by their high figures of merit, predicted to be 0.73 and 0.68 for the respective perovskites.

Development of Novel Ternary Alloy of CSiSn for Low-Cost Next Generation Photovoltaics

The growing need for highly efficient solar cells calls for significant advancements in the development of a new material system to meet the needs of low-cost and low-cost production. Current multi-junction solar cell alternatives are more costly to produce. This research showcases the development and analysis of a novel ternary material system, The CSiSn (CST) alloy, which shows potential for creating low-cost material with high absorption in of solar spectrum. In this work, the following aspects regarding the CST material are investigated: 1) Material modeling using density functional theory, 2) electronic band structure estimations, 3) low-temperature material growth technique via Plasma Enhanced Chemical Vapor Deposition (PE-CVD) system; 4) advanced material and optical characterizations of CST alloys.

Adjusting the energy band of Cu2O by changing the deposition conditions and its effect on photoelectrochemistry performance of Cu2O/TiO2 heterojunction

The band structure of heterojunction plays an important role in the performance of actual application and can be adjusted by the change of preparation condition. Herein, Cu2O nanofilms with different band structures were prepared via electrodeposition method by modifying the solution environment. With the value of pH increased from 7 to 12, the conductivity of the Cu₂O nanofilms shifted from n-type to p-type. Combined the obtained Cu2O film with TiO2 nanoarray, the Cu2O/TiO2 heterojunction were prepared. The photoelectrochemical performance of the Cu2O/TiO2 heterojunction was affected by the interfacial band structure. The T7 sample has higher photocurrent (450 μA) caused by the unique S-scheme band structure, the T11 sample with a p-n junction structure takes second place (225 μA). The n-n type II heterojunction has the lowest photocurrent (20 μA). The Fermi level of Cu2O nanofilm was affected by the type of defects, such as oxygen and copper vacancies, leading to changes of band structure at the interface between Cu2O and TiO2. The obtained result further illustrates the importance of energy band engineering, and provides route and sight for the development and application of Cu2O/TiO2 heterojunction.

Uncovering an Interfacial Band Resulting from Orbital Hybridization in Nickelate Heterostructures.

The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety of tunable functionalities. In this study, we conducted an extensive investigation of the optical and electronic properties of epitaxial NdNiO3 synthesized on a series of single-crystal substrates. Unlike nanofilms synthesized on other substrates, NdNiO3 on SrTiO3 (NNO/STO) gives rise to a unique band structure featuring an additional unoccupied band situated above the Fermi level. Our comprehensive investigation, which incorporated a wide array of experimental techniques and density functional theory calculations, revealed that the emergence of the interfacial band structure is primarily driven by orbital hybridization between the Ti 3d orbitals of the STO substrate and the O 2p orbitals of the NNO thin film. Furthermore, exciton peaks have been detected in the optical spectra of the NNO/STO film, attributable to the pronounced electron-electron (e-e) and electron-hole (e-h) interactions propagating from the STO substrate into the NNO film. These findings underscore the substantial influence of interfacial orbital hybridization on the electronic structure of oxide thin films, thereby offering key insights into tuning their interfacial properties.

Imaging hot photocarrier transfer across a semiconductor heterojunction with ultrafast electron microscopy

Semiconductor heterojunctions have gained significant attention for efficient optoelectronic devices owing to their unique interfaces and synergistic effects. Interaction between charge carriers with the heterojunction plays a crucial role in determining device performance, while its spatial-temporal mapping remains lacking. In this study, we employ scanning ultrafast electron microscopy (SUEM), an emerging technique that combines high spatial-temporal resolution and surface sensitivity, to investigate photocarrier dynamics across a Si/Ge heterojunction. Charge dynamics are selectively examined across the junction and compared to far bulk areas, through which the impact of the built-in potential, band offsets, and surface effects is directly visualized. In particular, we find that the heterojunction drastically modifies the hot photocarrier diffusivities in both Si and Ge regions due to charge trapping. These findings are further elucidated with insights from the band structure and surface potential measured by complementary techniques. This work demonstrates the tremendous effect of heterointerfaces on hot photocarrier dynamics and showcases the potential of SUEM in characterizing realistic optoelectronic devices.

Effect of Pressure on Thermoelectric Performance of Half Heusler Compounds

In this work, the density functional theory (DFT) combined with Boltzmann transport equations are used to explore the effect of pressure on the structural, mechanical, thermal, and electronic properties of two half Heusler compounds PdXSn (X = Zr,Hf). The electronic band structure is tuned under pressure which enhances the thermoelectric properties of both compounds. The band gap opens with pressure and its value is 0.91 eV (1.26) for PdZrSn and 0.82 eV (1.16 eV) for PdHfSn at 0GPa (30GPa). The indirect nature does not alter at any pressure. The seebeck coefficient enhances from 900 μV/K to 1161 μV/K for PdZrSn and from 763 μV/K to 1012 μV/K for PdHfSn at pressure 0GPa to 30GPa. Similar trends observed in case of electrical conductivity and electronic part of thermal conductivity. But the lattice thermal conductivity is reduced from15.16 W/mKto 12.51 W/mK for PdZrSn and from 9.53 W/mK to 8.34 W/mK for PdHfSn at 30GPa respectively. Overall, the figure of merit ZT is elevated and attained maximum value of 0.45(0.55) for PdZrSn (PdHfSn) under pressure up to 30GPa.

Cu2O-Mediated Heterojunction Conversion from Dual Type II to Dual Z-Scheme: Its Application in Photoelectric-Colorimetric Dual-Mode Detection of Fat Mass and Obesity-Associated (FTO) Protein.

Although the construction of heterojunction has been used in photoelectrochemical (PEC) biosensors, their potential for tunable optical properties has not been deeply explored. Based on the fact that a type-II heterojunction and Z-scheme heterojunction have the same energy band structure, effective alteration of the electron transfer pathway has been achieved by introducing unique photoactive materials into the system and exploiting the interactions between the photomaterials. Based on this, we reported a novel polarity-switchable dual-mode sensor for fat mass and obesity-associated (FTO) protein analysis. Specifically, the MgIn2S4/Bi2MoO6/Bi2S3 dual type-II heterojunction was used as the sensing interface in concert with the rolling circle amplification, CRISPR/Cas12, and terminal DNA transfer enzyme multiamplification strategies, and finally, Cu2O was captured at the sensing interface. Due to the matched energy band, the introduction of Cu2O effectively changed the electron transfer pathway and realized the conversion from a dual type-II heterojunction to a dual Z-scheme heterojunction. It caused the switch of the photocurrent from the anode to the cathode. The developed PEC method showed high sensitivity and selectivity for FTO protein detection in the range of 0.0005-500 μg/L. In addition, based on the peroxidase-like activity of Cu2O to catalyze the oxidation of 3,3',5,5'-tetramethylbenzidine by H2O2, the electrode system also achieved the colorimetric detection of FTO protein using the naked eye with the change of the color of the detection solution from colorless to blue. The detection range was from 0.05 to 500 μg/L. This work developed a photoelectrochemical-colorimetric biosensing platform with consciously designed semiconductor structures, revealing the potential of semiconductor-structured transformations in future sensing fields.