Density Of States Research Articles

First-principles investigation on the structure, electronic, mechanical and optical properties of silver based perovskites AgBX3 (B=Be, Mg; X=Br and I)

Abstract The structure, mechanical, electronic and optical properties of Ag-based halides AgBX3 (B=Be, Mg; X=Br, I) were studied using first-principles approach for the first time. The elastic constants reveal that these materials are mechanical stability. The results of Pugh's ratio, bulk modulus, Poisson's ratio and anisotropy coefficients exhibit that these compounds are ductility, anisotropy, and ionic properties, and the hardness of beryllium compounds is larger than that of magnesium compounds. The band structure and density of states for AgBX3 show that AgBeBr3, AgMgBr3 and AgMgI3 compounds are indirect bandgap semiconductors, while AgBeI3 has metallic properties. The valence band of the AgBX3 is mainly dominated by Ag-d and X-p orbital electrons, and the conduction band is composed predominantly of B-p and X-s orbital electrons. The optical properties of AgBX3 were analyzed in the energy range 0-30 eV. It is found that AgBX3 has high transparency in visible light range and good ultraviolet light absorption ability, which reflects that AgBX3 can be employed as window and lens materials in visible light range and ultraviolet optical devices.

LDOS of electron pair and the role of the Pauli exclusion principle.

The local density of states (LDOS) for a pair of non-relativistic electrons, influenced by repulsive Coulomb forces, is expressed in term of one-dimensional integrals over Whittaker functions. The computation of the electron pair's LDOS relies on a two-particle Green's function (GF), a generalization of the one-particle GF applicable to a charged particle in an attractive Coulomb potential. By incorporating electron spins and considering the Pauli exclusion principle, the resulting LDOS consists of two components: one originating from an exchange-even two-particle GF and the other from an exchange-odd two-particle GF. The calculated LDOS reveals its dependence on both inter-electron distance and energy. The pseudo-LDOS, derived from the two-body contribution to the LDOS, is examined. This term ensures complete LDOS suppression at r = 0, exhibiting a limited spatial extent, and the reasons for its emergence are elucidated. It is shown that for energies exceeding the effective Hartree energy and inter-electron distances beyond the effective Bohr radius, the impact of manybody contributions to the LDOS can be disregarded. The induced LDOS for an electron pair subjected to an attractive contact potential in two dimensions is evaluated. At small distances a from the potential center, a predicted relative difference in LDOS between even and odd state pair reaches approximately 8%. The calculated LDOS is compared with available experimental findings from a two-dimensional electron gas (2DEG). Both exhibit similar oscillation periods; however, the LDOS of the electron pair decays as 1/a3, significantly faster than the 1/a decay observed for free electrons in a 2DEG.&#xD.

Structural, Electronic, and Magnetic Properties of Gd-Substituted Bi2Fe4O9 Multiferroic: A Combined Experimental and DFT Approach

Abstract We present the structural, electronic, and magnetic properties of Gd3+ substituted Bi2Fe4O9 (BFO) via experimental analysis as well as density functional theory (DFT). Rietveld refined X-ray diffraction data shows phase purity of the samples having orthorhombic phase with space group: ‘Pbam’. Gd3+ ions substitution at Bi3+-site is confirmed by the shift in peaks ((002) and (220)) at higher 2θ angles as well as the reduction in lattice parameters. The PBE+U calculations predict a band gap of 1.76 eV (BFO) and 1.6 eV (Gd substituted BFO) which is in close agreement with the experimental values. This reduction in band gap due to Gd3+ substitution enhances conduction in substituted samples. The calculated density of states illustrates considerable hybridization between Fe-3d and O-2p states with substantial overlap among the Bi-6p and O-2p states. Incorporating Gd3+ ions further introduces additional exchange interactions between Gd-Fet and Gd-Feo, thus leading to enhanced magnetization as well as an increase in antiferromagnetic transition temperature (TN). This characteristic feature is supported by temperature-dependent magnetic susceptibility (χ) and dχ/dT plots. Hence, our experimental and theoretical findings suggest that BFO and its substituted samples are potential multiferroic materials for various device applications.

Microscopic Origin of Twist-Dependent Electron Transfer Rate in Bilayer Graphene.

Using molecular simulation and continuum dielectric theory, we consider how electrochemical kinetics are modulated by the twist angle in bilayer graphene electrodes. By establishing a connection between the twist angle and the screening length of charge carriers within the electrode, we investigate how tunable metallicity modifies the statistics of the electron transfer energy gap. Constant potential molecular simulations show that the activation free energy for electron transfer increases with screening length, leading to a non-monotonic dependence on the twist angle. The twist angle alters the density of states, tuning the number of thermally accessible channels for electron transfer and the reorganization energy by affecting the stability of the vertically excited state through attenuated image charge interactions. Understanding these effects allows us to express the Marcus rate of interfacial electron transfer as a function of the twist angle in a manner consistent with experimental observations.

Transport effects of twist-angle disorder in mesoscopic twisted bilayer graphene.

Magic-angle twisted bilayer graphene is a tunable material with remarkably flat energy bands near the Fermi level, leading to fascinating transport properties and correlated states at low temperatures. However, grown pristine samples of this material tend to break up into landscapes of twist-angle domains, strongly influencing the physical properties of each individual sample. This poses a significant problem to the interpretation and comparison between measurements obtained from different samples. In this work, we study numerically the effects of twist-angle disorder on quantum electron transport in mesoscopic samples of magic-angle twisted bilayer graphene. We find a significant property of twist-angle disorder that distinguishes it from onsite-energy disorder: it leads to an asymmetric broadening of the energy-resolved conductance. The magnitude of the twist-angle variation has a strong effect on conductance, while the number of twist-angle domains is of much lesser significance. We further establish a relationship between the asymmetric broadening and the asymmetric density of states of twisted bilayer graphene at angles smaller than the first magic angle. Our results show that the qualitative differences between the types of disorder in the energy-resolved conductance of twisted bilayer graphene samples can be used to characterize them at temperatures above the critical temperatures of the correlated phases, enabling systematic experimental studies of the effects of the different types of disorders also on the other properties such as the competition of the different types of correlated states appearing at lower temperatures.

Unlocking the potential of photoexcited molecular electron spins for room temperature quantum information processing

Abstract Future information processing technologies like quantum memory devices have the potential to store and transfer quantum states to enable quantum computing and networking. A central consideration in practical applications for such devices is the nature of the light-matter interface which determines the storage state density and efficiency. Here, we employ an organic radical, α,γ-bisdiphenylene-β-phenylallyl doped into an o-terphenyl host to explore the potential for using tuneable and high-performance molecular media in microwave-based quantum applications. We demonstrate that this radical system exhibits millisecond-long spin-lattice relaxation and microsecond-long phase memory times at room temperature, while also having the capability to generate an oscillating spin-polarized state using a co-dissolved photo-activated tetraphenylporphyrin moiety, all enabled by using a viscous liquid host. This latest system builds upon collective wisdom from previous molecules-for-quantum literature by combining careful host matrix selection, with dynamical decoupling, and photoexcited triplet-radical spin polarisation to realise a versatile and robust quantum spin medium.

Conceptual Examination of Pt Atom-Adorned WTe2 for Improved Adsorption and Identification of CO and C2H4 in Dissolved Gas Analysis

The online monitoring of transformer insulation is crucial for ensuring power system stability and safety. Dissolved gas analysis (DGA), employing highly sensitive gas sensors to detect dissolved gas in transformer oil, offers a promising means to assess equipment insulation performance. Based on density functional theory (DFT), platinum modification of a WTe2 monolayer was studied and the adsorption behavior of CO and C2H4 on the Pt-WTe2 monolayer was simulated. The results showed that the Pt atom could be firmly anchored to the W atoms in the WTe2 monolayer, with a binding energy of −3.12 eV. The Pt-WTe2 monolayer showed a trend toward chemical adsorption to CO and C2H4 with adsorption energies of −2.46 and −1.88 eV, respectively, highlighting a stronger ability of Pt-WTe2 to adsorb CO compared with C2H4. Analyses of the band structure (BS) and density of states (DOS) revealed altered electronic properties in the Pt-WTe2 monolayer after gas adsorption. The bandgap decreased to 1.082 eV in the CO system and 1.084 eV in the C2H4 system, indicating a stronger interaction of Pt-WTe2 with CO, corroborated by the analysis of DOS. Moreover, the observed change in work function (WF) was more significant in CO systems, suggesting the potential of Pt-WTe2 as a WF-based gas sensor for CO detection. This study unveils the gas-sensing potential of the Pt-WTe2 monolayer for transformer status evaluation, paving the way for the development of gas sensor preparation for DGA.

A New High-Pressure High-Temperature Phase of Silver Antimonate AgSbO3 with Strong Ag-O Hybridization.

We report on a new polymorph of silver antimonate AgSbO3 discovered with the use of high-pressure high-temperature synthesis at 16 GPa and 1380 °C. The crystal structure is determined from X-ray powder diffraction, and we find this new high-pressure phase crystallizes in monoclinic space group C2/c with the following values: a = 8.4570(3) Å, b = 9.8752(3) Å, c = 8.9291(3) Å, β = 91.1750(12)°, and V = 745.56(4) Å3. We synthesized the high-pressure (16 GPa) AgSbO3 phase from the ilmenite phase as a precursor. This high-pressure monoclinic AgSbO3 consists of a three-dimensional network of corner- and edge-sharing SbO6 octahedra with channels along the c-direction containing Ag atoms. We also synthesize AgSbO3 in the defect pyrochlore phase at 4 GPa from the same ilmenite precursor and compare the Raman spectra and the cation-anion bonding of all three AgSbO3 phases. The absence of a cubic perovskite form of AgSbO3 even at pressures of ≤16 GPa is likely due to the covalency of the Sb-O bonds and the moderate electronegativity of Ag+. Hybridization of Ag d and O p orbitals results in a variation of Ag-O distances that correlates with the band gap, which is in qualitative agreement with the density of states around the Fermi level from our density functional calculations. We compare AgSbO3 with other ABX3 compounds to elucidate the dependence of the structure on the constituent atoms.

Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method.

We introduce the general mathematical framework of variational Hirshfeld partitioning, wherein the best possible approximation to a molecule's electron density is obtained by minimizing the f-divergence between the molecular density and a non-negative linear combination of (normalized) basis functions. This framework subsumes several existing methods that variationally optimize their pro-atoms, like (Gaussian) iterative stockholder analysis (ISA and GISA) and minimal basis iterative stockholder partitioning (MBIS), and provides a solid foundation for developing mathematically rigorous partitioning schemes. In this paper, we delve into the mathematical underpinnings of Hirshfeld-inspired partitioning schemes and show that among all the valid f-divergence measures only the extended Kullback-Leibler is a suitable choice. This led us to develop a novel partitioning scheme, called additive variational Hirshfeld (AVH), which constructs the pro-molecular density as a convex linear combination of the densities from selected states of isolated atoms and atomic ions. The AVH method is size-consistent with a unique solution and provides a straightforward approach for adding constraints for fragment properties. It also results in an intuitively appealing valence-bond-like decomposition of the molecular density as a weighted average of the densities of the atomic states in the molecule; that is, the AVH atomic density is a minimal deformation of the corresponding isolated atomic reference state's density. Compared to other variational Hirshfeld variants, our numerical results show that AVH yields chemically interpretable and sensible atomic charges that are not excessively large and demonstrate computational robustness.

Freudenthal duality in conformal field theory

Rotational Freudenthal duality (RFD) relates two extremal Kerr-Newman (KN) black holes (BHs) with different angular momenta and electric-magnetic charges, but with the same Bekenstein-Hawking entropy. Through the Kerr/CFT correspondence (and its KN extension), a four-dimensional, asymptotically flat extremal KN BH is endowed with a dual thermal, two-dimensional conformal field theory (CFT) such that the Cardy entropy of the CFT is the same as the Bekenstein-Hawking entropy of the KN BH itself. Using this connection, we study the effect of the RFD on the thermal CFT dual to the KN extremal (or doubly-extremal) BH. We find that the RFD maps two different thermal, two-dimensional CFTs with different temperatures and central charges, but with the same asymptotic density of states, thereby matching the Cardy entropy. We also discuss the action of the RFD on doubly-extremal rotating BHs, finding a spurious branch in the non-rotating limit, and determining that for this class of BH solutions the image of the RFD necessarily over-rotates.

Seebeck Coefficient Modulation of Graphene Grown on Faceted Cu Surfaces

The thermoelectric properties of polycrystalline copper (Cu) surfaces partially covered with graphene grown by Joule‐heating chemical vapor deposition using scanning thermoelectric microscopy are investigated. Atomic‐resolution atomic force microscopy topographic images of graphene grown on Cu(100) surfaces showed a 1D stripe pattern of Moiré superlattices, while thermoelectric voltage images clearly distinguish wrinkle defects caused by thermal mismatch between graphene and Cu substrate. Regions of different signs were found in the thermoelectric voltage image of the graphene island, which are attributed to the faceted surface of the Cu substrate. In addition, faceted surfaces consisting of low‐ and high‐index Cu surfaces are formed on the Cu grain to minimize the surface energy. Due to these structural changes, charge transfer and chemical interactions at the interface between the graphene and Cu facets affect the electronic structure of the graphene, which is understood as the observed Seebeck coefficients with different signs in the thermoelectric microscopy measurements, which are sensitive to the local density of states.

Revealing the Microscopic Mechanism of Elementary Vortex Pinning in Superconductors

Vortex pinning is a crucial factor that determines the critical current of practical superconductors and enables their diverse applications. However, the underlying mechanism of vortex pinning has long been elusive, lacking a clear microscopic explanation. Here, using high-resolution scanning tunneling microscopy, we studied single vortex pinning induced by point defect in layered FeSe-based superconductors. We found the defect-vortex interaction drives low-energy vortex bound states away from EF, creating a “mini” gap that effectively lowers the system energy and enhances pinning. By measuring the local density of states, we directly obtained the elementary pinning energy and estimated the pinning force via the spatial gradient of pinning energy. The results are consistent with bulk critical current measurement. Furthermore, we showed that a general microscopic quantum model incorporating defect-vortex interaction can naturally capture our observation. It suggests that the local pairing near pinned vortex core is actually enhanced compared to unpinned vortex, which is beyond the traditional understanding that nonsuperconducting regions pin vortices. Our study thus unveils a general microscopic mechanism of vortex pinning in superconductors and provides insights for enhancing the critical current of practical superconductors. Published by the American Physical Society 2024

The molecular structure, electronic properties, and decomposition mechanism of FOX-7 under external electric field were calculated based on density functional theory.

Based on the density functional theory (DFT), we analyzed the changes of the FOX-7 molecule under external electric field (EEF) from multiple perspectives, including molecular structure, electronic structure, decomposition mechanism, frontier molecular orbitals (FMOs), and density of states (DOS). The results revealed that as the intensity of the positive EEF increased, the detonation performance of the FOX-7 molecule was significantly enhanced, while its thermal stability was also improved. This discovery challenges the traditional concept that explosives are inherently dangerous under external electric fields and provides new insights for research in related fields. To further explore the impact of EEF on the thermal stability of FOX-7, we conducted a thorough analysis of the mechanism by which EEF affects the decomposition process. Our findings indicate that applying a positive EEF significantly increases the energy required to overcome intramolecular hydrogen transfer and C-NO2 bond rupture, while having a relatively minor effect on the nitro isomerization process. This observation further demonstrates that the appropriate application of a positive EEF can enhance the detonation performance of FOX-7 without compromising its thermal stability. Further research revealed that as the intensity of the positive EEF increased, the electronegativity of the nitro group gradually enhanced, leading to an increase in the electronegativity of the oxygen atoms within it. This made the oxygen atoms more prone to participating in chemical reactions. This phenomenon also explains why the energy barrier required for nitro isomerization in FOX-7 gradually decreases as the intensity of the positive EEF increases. Based on the density functional theory (DFT), the structural optimizations were performed both under applied EEF and without EEF at the B3LYP/6-311G (d, p) level. All optimized results were converged and exhibited no imaginary frequencies. Based on the optimized structures, single-point energy calculations were further conducted at the B3LYP/def2-TZVPP level. Subsequently, analyses of molecular structure, electronic structure, decomposition mechanism, frontier molecular orbitals, and density of states were carried out.

Photovoltaic response promoted via intramolecular charge transfer in triphenylpyridine core with small acceptors: A DFT/TD-DFT study

Currently, A−π−A configured molecules (TTP1-TTP6) were designed from the reference compound (TPPR) by modifying the terminal acceptors for photovoltaic materials. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) using the M06/6-311G(d,p) functional were employed to analyze the photonic and electronic properties of the newly designed derivatives. Various analyses; frontier molecular orbitals (FMOs), density of states (DOS), absorption spectra (λmax), transition density matrix (TDM), binding energy (Eb), hole-electron and open circuit voltage (Voc) were performed to explore the photovoltaic properties of triphenylpyridine based compounds. The structural modulation with acceptor moieties significantly tuned their HOMO and LUMO levels, resulting in reduced band gaps (2.833–3.037 eV). They also exhibited broader absorption spectra (λmax) ranging from 482.560 to 514.756 nm as compared to the reference compound (486.289 nm). Notably, TPP3 showed the good photovoltaic response as it displayed the least energy gap (2.833 eV) with lower binding energy (0.415 eV) and bathochromic shift (512.798 nm) in absorption spectra as compared to all other derivatives. Beside this, a comparative study with spiro-OMeTAD and P3HT standard hole transport materials illustrated that these materials can also be utilized as effective photovoltaic materials.

Exploring the structural and electronic properties of N-doped Ti2C MXenes for novel applications in advanced materials and devices: A DFT study

MXenes, a category of two-dimensional transition metal carbides and nitrides, have attracted significant interest owing to their distinctive characteristics. This study utilizes Density Functional Theory (DFT) to examine the effects of nitrogen doping on the structural and electrical properties of Ti2C MXenes. N-doping induces significant alterations in the lattice structure and electronic properties, culminating in an elevated density of states at the Fermi level, indicating improved conductivity. Furthermore, optical characteristics such as reflectivity and loss function are affected by N-doping, resulting in a shift in the intensity of the reflectivity peak. The alterations provide N-doped Ti2C MXenes viable candidates for advanced applications in energy storage, catalysis, and electronic devices, facilitating future empirical and theoretical investigations in MXene-based materials.

Copper diffusion hindrance in Ti-TM (TM = W, Ru) alloys: A first-principles insight

This study utilizes DFT calculations to assess the effectiveness of Ti-TM (TM = W, Ru) alloys in obstructing copper diffusion, a pivotal factor for semiconductor device reliability. The calculated diffusion barriers for Cu in TiRu and Ti4W12 alloys are found to be 0.48 eV and 0.34 eV, respectively, significantly surpassing the 0.25 eV barrier for Cu diffusion in Si. This comparative analysis highlights the enhanced diffusion resistance of these alloys, with TiRu displaying a barrier nearly twice that of Si. An in-depth examination of the electronic structure and microstructural attributes of the alloys indicates that atomic interactions at the Cu/Ti-TM interface play a crucial role in hindering Cu diffusion. The local density of states, charge density differences, and electron localization functions were scrutinized to clarify the nature of these interactions. The research uncovers that the combined action of Ru, W, Cu, and Ti atoms leads to a synergistic strengthening of the diffusion barrier, implying a robust interatomic repulsion that restricts Cu migration. The findings contribute to a deeper fundamental understanding of Cu diffusion mechanisms in Ti-TM alloys and offer a scientific basis for the judicious selection of materials for diffusion barrier layers. The study supports the further exploration and potential application of TiRu and Ti4W12 alloys in the semiconductor industry.

Changes in electronic structure within NiSx (0.60 < x < 1.53) compound series

In this article, changes in electronic properties of NiSx series of films with different sulfur content (x = S/Ni) are studied using X-ray (XPS) and ultra-violet (UPS) photoelectron spectroscopy techniques. NiSx (0.60 < x < 1.53) films are synthesized on native oxide of Si(111) substrates via reactive deposition of Ni and S in an ultra-high vacuum chamber by varying the sulfur pressures and substrate temperatures. The binding energy (BE) of Ni2p3/2 core level, the separation between the Ni2p3/2 main peaks and satellite peaks, and the Ni3d valence band binding energies are all found to vary nearly linearly with the sulfur content in NiSx series of compounds, suggesting a direct dependence of Ni electronic charge on the sulfur content. The shift of the Ni3d and S3p states (to higher and lower BE, respectively) with an increase in the S content provides experimental confirmation of the theoretical prediction previously reported (Wen et al., 2020) [1]. All NiSx films showed density of states (DOS) at the Fermi level, indicating their metallic nature. The Ni2p3/2 binding energy shift of NiSx films are much smaller than that of oxide-based compounds, confirming the significantly more covalent nature of the sulfides. NiSx film grown on Si (111) substrate showed nickel silicide interface formation. This study provides information on the growth and trends in the electronic properties of NiSx relevant for their applications in catalysis, energy storage, and electronic devices.

SnO2/SiO2/Si solar cell performance dependence on the interface states and the silica layer thickness

The solar cell Metal Insulator Semiconuctor (MIS) SnO2/SiO2/Si where tin dioxide (SnO2) acts as the metal were studied. The silica layer (SiO2) is the insulator, and Si is the semiconductor considered here to be of N-type. The effect of the density of the interface states mainly on the open circuit voltage and on the energy conversion efficiency, as well as the optimal thickness of the silica layer corresponding to the best conversion efficiency were investigated. Both the open circuit voltage and the conversion efficiency are altered as the interface states density increases. This is because of the reduction of the number of free carrers which are trapped by the interface states. The silica optimal thickness were determined to be equal to 19.8 Å. This corresponds to a conversion efficiency of 16.15%. The information derived from the present study can be useful for experimentalists to fabricate the studied MIS solar cell. This permits to reduce both the time and the cost of the experiments.

Exceptional Electrical Detection of Trace NO2 via Mixed Metal MOF-on-MOF Film-Based Sensors.

The tunability of metal-organic frameworks (MOFs) makes them exceptional materials for the development of highly selective, low-power sensors for toxic gas detection. Herein, we demonstrate enhanced detection of NO2 gas by a MOF-based electrical impedance sensor made using a unique mixed metal MOF-on-MOF synthesis. A combined experimental and computational study was performed using the exemplar NixMg1-x-MOF-74 to understand the fundamental structure-property relationships behind metal mixing and MOF film synthesis methods on sensor performance. Density functional theory results indicated that the presence of Ni in Mg-MOF-74 increased framework stability and increased the electron density of states at lower energies near the HOMO, as well as enhanced the NO2-Mg adsorption interaction. Impedance data of the NixMg1-x-MOF-74 films with larger Ni contents showed greater impedance change after exposure to 1 ppm of NO2 gas. Furthermore, when synthesized through either a drop-cast or direct solvothermal film growth approach, the monometallic Ni-based sensors had the best performance. However, the mixed metal NixMg1-x-MOF-74 sensors synthesized through a MOF-on-MOF approach resulted in the highest impedance change, outperforming all monometallic Ni-based sensors. In particular, the mixed metal Ni-on-Mg-MOF-74 film was the best-performing sensor with an impedance change of 309 upon trace NO2 exposure. Change in impedance response after NO2 exposure was improved by 52% compared to the best monometallic Ni-on-Ni-MOF-74 sensor. Structural analysis of the Ni-on-Mg film showed that the first Mg-MOF-74 layer acts as a structural template controlling the structural features of the final film after metal exchange with Ni. This led to improved film quality, evidenced by the greater crystallinity and larger MOF grain sizes, and resulted in enhanced sensor performance which was not achievable through other metal mixing methods. Altogether, this study identifies structure-property relationships and synthetic templating methods that inform MOF-based sensor design, allowing for improved detection of toxic compounds.

A First-principles Investigation of the Structural, Optoelectronic, Elastic and Thermal properties ofthe p-type Half-metallic Ferromagnetic Perovskites BaFeX3(X = Cl, Br, I)

Abstract The half-metallic nature of the metal halide perovskites BaFeX3 (X=Cl, Br,I) and their physical properties were studied using Spin-polarised Density Functional Theory calculations. For each structure, ferromagnetic, antiferromagnetic and non-magnetic calculation were&amp;#xD;performed and the ferromagnetic phase was found to have the lowest energy. The calculated band structures in addition to the electronic density of states confirmed half-metallicity, where the perovskites showed semiconducting nature in the spin up&amp;#xD;channel and metallic in spin-down channel. The optical properties are calculated and strong absorption in the UV range was seen and the mechanical properties demonstrated mechanical stability with ductile behaviour for all perovskites. The specific heats (at&amp;#xD;constant volume) of all of the studied perovskites levelled off to about 245 JK−1mol−1 at high temperatures. The Seebeck coefficient was also calculated as a function of temperature and found to be positive for all the structures which confirm them to be&amp;#xD;p-type materials. These perovskites are therefore suited for thin film fabrication and bulk single crystals for applications such as UV photodetectors and energy harvesting, in addition to spintronics applications.