Atomic Electron Research Articles

Inverse Size-Scaling Ferroelectricity in Centrosymmetric Insulating Perovskite Oxide DyScO3.

The breaking of inversion symmetry dictates the emergence of electric polarization, whose topological states in superlattices and bulks have received tremendous attention for their intriguing physics brought for novel device design. However, as for substrate oxides such as LaAlO3, KTaO3, RScO3 (R = rare earth element), their centrosymmetric trivial attributes make their functionality poorly explored. Here, the discovery of nanoscale thickness gradient-induced nonpolar-to-polar phase transition in band insulator DyScO3 is reported by using atomic resolution transmission electron microscopy. As the free-standing specimen reduces to a critical thickness ≈5 nm, its inversion symmetry is spontaneously broken by surface charge transfer, which gives rise to asymmetric Dy atomic displacements and ferrodistortive octahedral order, as substantiated by the first-principles calculations. Apart from the observation of migratable polar vortex structures, the switchable electric polarization by applied electric field is demonstrated by the piezoresponse force microscopy experiments. Given the decisive role of critical size in generating ferroelectricity, a concept of "inverse size-scaling ferroelectric" is proposed to define a class of such materials. Distinct from the proper and improper ferroelectrics, the findings offer a new platform to explore novel low-dimensional ferroelectrics and device applications in the future.

Unveiling Trigonal Anti-Prismatic Structure and Stacking Sequences in InTe.

Polymorphic phases of 2D van der Waals layered materials attract significant research interest due to their diverse properties. There is a growing need to synthesize novel polymorphs and explore their atomic-level structures. In this study, molecular beam epitaxy (MBE) is used to grow indium telluride, a III-VI metal chalcogenide with promising applications, on graphene substrates. Atomic resolution scanning transmission electron microscopy reveals that the grown layers exhibit both the well-known trigonal prismatic structure and a less common trigonal anti-prismatic structure, leading to novel stacking sequences. The stability of this unconventional structure is further analyzed using density functional theory calculations, and its potential topological properties are investigated. These findings indicate that III-VI metal chalcogenides are capable of forming polymorphs with diverse symmetries and topological phases beyond their conventional structures. Furthermore, MBE proves to be a viable method for synthesizing such polymorph.

Designing a Novel C3-Fe-N Interface Local Coordination Microenvironment for Efficient Electrocatalytic Water Splitting.

Developing single-atomic electrocatalysts (SACs) with high activity and stability for electrocatalytic water-splitting has been challenging. Moreover, the practical utilization of SACs is still far from meeting the the theoretical prediction. Herein a facile and easy scale-up fabrication method is proposed for designing a novel carbon-iron-nitrogen (C-Fe-N) electrocatalyst with a single atom electron bridge (C-Fe-N SAEBs), which exhibits lower overpotential and impedance than previously reported electrocatalysts. 0.8-C-Fe-N SAEBs exhibits significant activity and excellent stability in the bi-functional decomposition of water. The excellent performance of the C-Fe-N SAEBs electrocatalyst can be attributed to the strong coupling effect at the interface owing to the formation of a single atom C3-Fe-N local coordination microenvironment at the interface, which enhance the exposure of active sites and charge transfer, and reduced the adsorption energy barrier of intermediates. Theoretical calculation and synchrotron radiation analysis are performed to understand the mechanistic insights behind the experimental results. The results reveal that the active C3-Fe-N local coordination microenvironment at the interface not only improves water-splitting behavior but also provides a deeper understanding of local-interface geometry/electronic structure for improving the electrocatalytic activity. Thus, the proposed electrocatalyst, as well as the mechanistic insights into its properties, presents a significant stride toward practical application.

HgCdTe surface passivation with low-temperature plasma-enhanced atomic layer deposited HfO2

Mercury cadmium telluride (Hg1−xCdxTe) is widely utilized for infrared detection applications. However, the quality of the surface and the presence of interface defects significantly impact device performance, so further improvements in surface passivation are still necessary. In this study, we explore the use of plasma-enhanced atomic layer deposition (PE-ALD) to deposit HfO2 as a passivation layer for HgCdTe in the temperature range of 80–160 °C. The insulating film, semiconductor surface, and their interface are characterized using spectral ellipsometry, X-ray photoelectron spectroscopy (XPS), electron energy loss spectroscopy (EELS), atomic force microscopy (AFM), electron microscopy, and capacitance–voltage (C–V) methods. XPS analysis reveals that the fraction of impurities in the HfO2 films significantly decreases at higher deposition temperatures. Simultaneously, changes in the surface composition of HgCdTe become more pronounced. The bandgap width of HfO2 and the insulator–semiconductor interfacial band discontinuity are estimated using EELS and XPS. The surface morphology of the deposited coatings closely resembles that of the underlying HgCdTe. The permittivity of the insulator and the effective fixed charge strongly depend on the deposition temperature. Our findings demonstrate that low-temperature PE-ALD HfO2 effectively passivates the HgCdTe surface, and we propose an optimal deposition temperature for the further development of HgCdTe-based devices.

Rational Design of Supported Metal Catalysts for Selective Hydrogenation of Sulfur‐Containing Compounds

AbstractHydrogenation of nitro, carbonyl groups, and unsaturated bonds of sulfur‐containing compounds over supported metal catalysts is a green process in the production of building blocks of bioactive natural compounds, drugs, pesticides, and so forth, but it is a challenging task due to the strong coordination and complexation of the lone pair electrons in sulfur atom with active sites in catalyst, leading to dramatically reduced activity. Previous studies emphasize the sulfur‐resistant properties of catalysts in the hydrogenation of industrial feedstocks, but the direct hydrogenation of sulfur‐containing compounds has received limited attention. In this concept, recent advances in the hydrogenation of sulfur‐containing compounds were reviewed, including the strategies to improve the resistance of supported metal catalysts to sulfur poisoning. Finally, we give future perspectives on the development of efficient catalysts for the hydrogenation of sulfur‐containing compounds, and key factors influencing the hydrogen dissociation and migration in the presence of sulfur atoms are highlighted.

PLLA honeycombs activated by plasma and high-energy excimer laser for stem cell support

In this study, we constructed and activated honeycomb structures on perfluorinated substrates subjected to KrF laser treatment (wavelength 248 nm). We selected the biopolymer poly L-lactic acid (PLLA) as the honeycomb material, which was dissolved in a mixture of chloroform/methanol. A micropattern of a plasma-treated perfluorethyleneperopylene (FEP) substrate was prepared by improved phase separation during dip-coating. The PLLA micropattern was subsequently treated with an excimer laser with a laser fluence of 10 mJ.cm-2 and with a different number of laser pulses. Alternatively, plasma exposure can be used as a secondary treatment. The surface morphologies of the pristine and laser-treated PLLA patterns were studied using atomic force and scanning electron microscopy. The surface chemistry was analyzed using energy-dispersive spectroscopy and X-ray photoelectron spectroscopy. In addition, the metabolic activity of adipose stem cells was evaluated using the MTS test, and cell numbers in selected samples were determined. The morphology of cells growing in the honeycomb-like pattern was studied in detail using fluorescence microscopy. In all, we used a combination of honeycomb pattern (HCP) laser treatment and plasma treatment to construct an optimal scaffold for adipose stem cell culture.

Highly Strained AlGaAs‐GaAsP Nanomembranes‐Based High‐Performance Diode

AbstractNanomembranes (NMs) made from single‐crystalline inorganic semiconductors offer unique properties, such as flexibility, transparency, and tunable bandgaps, making them suitable for complex device integration and next‐generation high‐power devices. In this study, the fabrication of a high‐performing emitter and base (E‐B) diode using transferable NMs of n‐AlGaAs/p‐GaAsP is demonstrated. Using a modified epitaxial lift‐off and transfer method, a single‐crystalline n‐AlGaAs/p‐GaAsP fragile NMs transfer onto ultrathin oxide (UO) grown GaN and Si substrates. The crystalline quality of the NMs is characterized by X‐ray diffraction and Raman spectroscopy techniques before and after transfer, no noticeable degradation has been found in its crystalline quality. In addition, atomic force microscopy and scanning electron microscopy images confirm the smooth surface and uniformity of the NMs over the whole substrate without any formation of cracks, respectively. Kelvin probe force microscopy demonstrates the formation of a nanoscale contact potential barrier at the interface of the E‐B diode. Furthermore, current–voltage (I–V) measurements demonstrate that the performance of the NM‐based E‐B diode is comparable to that of a rigid diode on the as‐grown sample. The findings highlight the potential of the epitaxial lift‐off and transfer method for the heterogeneous integration of III–V semiconductor materials to overcome the lattice‐mismatch limitations.

Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction

The MATTS (multipolar atom types from theory and statistical clustering) data bank is an advanced tool for crystal structure refinement and properties analysis. It applies a multipole model (MM), which describes the asphericity of the atomic electron density and helps to interpret X-ray or electron diffraction data better than approaches based on the spherical atoms approximation. The generation of MATTS data involves density functional theory calculations, and until recently we used the B3LYP/6-31G** level of theory for this stage. However, it was not so clear how the wavefunction level of theory, especially the basis set used, influenced the resulting MM. This study investigates the influence of the wavefunction basis set on the resulting MM from a charge density point of view. For this purpose, we used charge density related properties, such as correlation of electrostatic potentials, atomic electron populations and average electrostatic potential values. The complex analysis reveals that, within the framework of MATTS data generation, the size of the basis set used has the most significant impact on the MM's charge density quality, and switching from double- to triple-zeta basis sets helps notably improve the charge density related properties. This research sets the foundation for the creation of a new version of the MATTS data bank, which will be expanded to include atom types for elements heavier than Kr and selected metal complexes important for biological systems.

Evolution of phase, surface morphology and wettability of sputtered copper thin films on annealing in air: Formation of CuO/Cu2O/Cu nanocomposites

In this study, copper thin films have been prepared on glass substrates via DC magnetron sputtering with subsequent annealing in air up to 300 °C temperature and the evolution of phase, surface morphology and wettability of the samples have been studied in detail. X-ray diffraction, Raman spectroscopy studies and transmission electron microscopy images reveal formation of CuO/Cu2O/Cu nanocomposite for annealing at 300 °C. Atomic force microscopy and scanning electron microscopy images disclose that surface morphology is immensely influenced by annealing temperature. Upon annealing, the surface roughness varies non – monotonically due to interplay between Ostwald ripening, surface diffusion of copper atoms and oxidation. The values of roughness exponent, varying from 0.72 to 0.83, indicate change in local surface undulation on annealing. Fractal dimension and Minkowski functionals suggest that the sample annealed at 200 °C possesses the most irregular surface morphology and isolated holes are predominantly present in it. Such findings regarding surface morphology are important from tribological application point of view. Gradient value of the power spectral density function, varying from 3.24 to 3.71, suggests that the sample deposition and evolution of the sample on annealing are largely governed by surface diffusion and bulk diffusion. Static deionized water contact angle, varying non – monotonically with annealing temperature, appears to be strongly correlated with surface roughness. An equation is suggested to estimate the contact angle of copper thin films for a given roughness value in the bordering hydrophobic – hydrophilic domain.

Stacking-order independent inter-layer charge transfer in MBE-grown MoSe2 and WSe2 heterostructures

MoSe2/WSe2 heterostructure is gaining significant research interest due to its unique electrical and optical properties, making them suitable for various advanced applications. This work focuses on inter-layer charge transfer effects on MBE-grown MoSe2 and WSe2 heterostructures. Bilayer (BL)-MoSe2/BL-WSe2 and BL-WSe2/BL-MoSe2 have been grown over a c-plane sapphire substrate using molecular beam epitaxy (MBE). Different characterization techniques including Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM) and reflection high-energy electron diffraction (RHEED) confirm the phase, composition, surface morphology, and crystalline quality of the films, respectively. The band diagram using Ultraviolet-visible (UV-Vis) spectroscopy, XPS core level spectra, XPS valence band spectra and surface work function shows that individual MoSe2 and WSe2 BLs grown over c-plane sapphire are n-type and p-type semiconductors, respectively. This study shows that when the individual BLs form MoSe2/WSe2 and WSe2/MoSe2 heterostructures, a unidirectional electron transfer occurs from the WSe2 to MoSe2, which is independent of WSe2 and MoSe2 stacking order. As a result, the Fermi level position changes for both the materials in their heterostructures, which makes MoSe2 more n-type semiconductor and WSe2 more p-type semiconductor. MoSe2/WSe2 and WSe2/MoSe2 heterostructures show a type II band alignment with a conduction band offset of 0.57 eV and a valance band offset of 0.51 eV These findings contribute to a deeper understanding of the interfacial charge transfer effects and design of MoSe2 and WSe2 heterostructures for potential device applications.

Bringing atom probe tomography to transmission electron microscopes

For the purpose of enhancing the structural insights within the three-dimensional composition fields revealed by atom probe tomography, correlative microscopy approaches, combining (scanning) transmission electron microscopy with atom probe tomography, have emerged and demonstrated their relevance. To push the boundaries further and facilitate a more comprehensive analysis of nanoscale matter by coupling numerous two- or three-dimensional datasets, there is an increasing interest in combining transmission electron microscopy and atom probe tomography into a unified instrument. This study presents the tangible outcome of an instrumental endeavour aimed at integrating atom probe tomography into a commercial transmission electron microscope. The resulting instrument demonstrates the feasibility of combining in situ 3D reconstructions of composition fields with the detailed structural analysis afforded by transmission electron microscopy. This study shows a promising approach for converging these two important nanoscale microscopy techniques.

Atomic H over crystal surface: effective potential dependence on sample properties

Abstract We considered the behavior of the lowest electronic level of atomic H in a semi-infinite space bounded by a flat surface. 
We impose a third kind boundary condition on the electronic wave functions, where the boundary condition parameter models the adsorbent properties of the surface.
For the crystal surface, the double periodic function as the boundary parameter seems reasonable; therefore, this case is considered.
It is shown that there are two modes of atom adsorption on the sample surface depending on the parameters of the boundary condition. 
In the first case the effective atomic potential, considered as a function of the distance between H and the boundary plane, exhibits a well pronounced minimum at some finite distance and a relatively small effective range of interaction distances between the atoms and samples.
The second case occurs under the condition of a large positive affinity of the atomic electron to the sample boundary and low initial H-concentration inside the sample. 
In such a situation, the minimum of the effective potential is close to the sample surface, and a significant amount of energy can be emitted throughout the adsorption process.

Atomistic Simulation of Primary Radiation Damage Profiles in Fluorine-Doped Tin Oxide Thin Film Target Using SRIM Code

In this study, we investigated the discrepancy between the numbers of atomic displacements obtained from the Vac.txt method and those obtained from the Vac.dam method using SRIM-2013 operated in full cascade mode. The SRIM simulations also calculated energy partitioning, damage dose and distribution profiles of the implanted He, C and O ions at three different ion energies of 10 keV, 100 keV and 1 MeV. In all the simulations and at each ion energy value, the target thickness was increased until the entire ion beam was absorbed within the target. The simulated fluorine-doped tin oxide (FTO) thin film target stoichiometrically comprised 78.6% Sn, 16.4% O and 5.0% F, and a 6.013 g/cm3 bulk density. To achieve relatively good statistics with compromised computational time, each run followed 10 000 ion histories. The results indicated that, with increasing ion energies, the peaks of vacancy concentrations moved deeper into the material. For He ions, the vacancy profiles have peaks at ∼0.04, ~0.45 and ~2.9 µm at 10 keV, 100 keV and 1 MeV, respectively. Meanwhile, for C and O ions, the peaks were at ∼0.012, ~0.15 and ~1.23 µm for C ions and ∼0.01, 0.12 and 1.2 µm for O ions at 10 keV, 100 keV and 1 MeV, respectively. We also observed that for all the ions and at all ion energies considered, the Vac.txt method predicted more vacancies than the Vac.dam method, and the discrepancies generally increased with increasing Z by an average value of ∼1.21, ∼1.45 and 1.48 for He, C and O ions respectively. In addition, the electronic and nuclear partitioning profiles revealed that most of the energies of the ions were lost in collision with atomic electrons due to ionisation and excitations, and little to nuclear events. The simulations also revealed that nuclear stopping powers increase at low ion energies. This study also indicated that damage dose profiles strongly depend on the type of incident particle and its energy. A comparison of SRIM and iradina calculated vacancies and incident ion distribution profiles generally indicated perfect agreements between the two codes. FTO thin film remains a promising material for thermal control applications in future spacecraft. However, further analyses are still necessary to comprehensively understand its evolution under intense radiation environments comprising various ions and at different energies.

DFT Study on the His-Tag Binding Affinity of Metal Ions in Modeled Hexacationic Metal Complexes.

Histidine oligomers (His-tags) are commonly used as affinity tags in recombinant protein purification to enable in vitro experimental studies, including biochemical and biophysical assays and structure determination. His-tags enable protein purification by specifically and efficiently coordinating bivalent metal ions present in the purification resins, such as Cu2+, Zn2+, and Ni2+. Although His-tags, combined with Ni2+-based resins, are widely used due to their biophysical properties and commercial availability, the structure and nature of the metal cation coordination have remained unclear. In this study, the chemical structure of metal-coordinating His-tags was modeled to elucidate the metal preferences for better binding and to determine the structural changes that occur upon metal coordination. 6His-tag is a string of 6 histidine residues usually coordinated to bivalent metal ions (M2+), such as Ni2+, Zn2+, and Cu2+, through the nitrogen atoms of the imidazole rings. The metals complete their octahedral coordination shell with the lone pair of electrons of the oxygen atoms of the resin to which they are attached to. The resin was modeled as an oxalaldehyde group with the closed formula of (OCH)4. The geometry optimizations were carried out using the DFT method at the B3LYP/6-31g (d, p) level and in implicit water using the IEFPCM solvent model. The impact of Ni2+, Zn2+, and Cu2+ metals on the resin binding ability of 6His-tags was tested by adding amino acids to the N-terminus of metal-coordinated hexahistidine chains. The activity of the metals as electron donors or acceptors to the coordination bonds that they form was estimated by calculating the NBO energies. The complexation enthalpies of metal-bearing resin with hexahistidine, naked or having an amino acid tail, were calculated. Our results showed that Ni2+ has the highest affinity for the recombinant 6His-tag.

Electron-cloud alignment dynamics induced by an intense X-ray free-electron laser pulse: a case study on atomic argon

In an intense X-ray free-electron laser (XFEL) pulse, atoms are sequentially ionised by multiple X-ray photons. Photoionisation generally induces an alignment of the electron cloud of the produced atomic ion regarding its orbital-angular-momentum projections. However, how the alignment evolves during sequential X-ray multi-photon ionisation accompanied by decay processes has been unexplored. Here we present a theoretical prediction of the time evolution of the electron-cloud alignment of argon ions induced by XFEL pulses. To this end, we calculate state-resolved ionisation dynamics of atomic argon interacting with an intense linearly polarised X-ray pulse, which generates ions in a wide range of charge states with non-zero orbital- and spin-angular momenta. Employing time-resolved alignment parameters, we predict the existence of non-trivial alignment dynamics during intense XFEL pulses. This implies that even if initially the atomic electron cloud is perfectly spherically symmetric, X-ray multi-photon ionisation can lead to noticeable reshaping of the electron cloud.

Mango leaves extract as sustainable corrosion inhibitor for X70 steel in HCl medium: Integrated experimental analysis and computational electronic/atomic-scale simulation

Mangoes are one of the most abundant fruit tree crops in most countries. Unfortunately, mango leaves are generally dumped as agricultural waste due to their abundance, resulting in significant waste and environmental pollution. In this study, electrochemical and weight loss techniques were utilized to investigate the inhibitory mechanism of mango leaves extract (MLE) on the corrosion of X70 steel in 1 M HCl. The results indicated that MLE was an excellent corrosion inhibitor for X70 steel to resist corrosion in an acidic environment, and the inhibition efficiency was effectively improved by increasing the inhibitor concentration and decreasing the temperature. Electrochemical tests have shown that MLE functions as a corrosion inhibitor with a mixed-type mechanism. Fitting the adsorption isotherm with electrochemical data, confirmed that MLE demonstrates corrosion resistance on metal surfaces through adsorption, and this adsorption conforms to the Langmuir isotherm. The adsorption phenomenon was deeply investigated by using atomic force microscopy (AFM) and scanning electron microscopy (SEM). MLE is further proven to interact with the steel surface to generate an adsorption layer that prevents steel corrosion in an acidic environment. In particular, the density-functional tight-binding (DFTB) calculations results also suggest that the π electron and lone-pair electrons in the main components of MLE are conducive to enhancing the adsorption of corrosion inhibitor molecules on the iron surface, to achieve a more effective inhibition effect. Furthermore, the toxicity prediction indicates that the MLE components are nearly non-toxic, which complies with environmental protection regulations. MLE has excellent corrosion resistance, with a corrosion inhibition efficiency of nearly 90 % at a concentration of 400 mg/L, while also helping to solve agricultural waste management challenges.

The Role of Rare-Earth Atoms in the Anisotropy and Antiferromagnetic Exchange Coupling at a Hybrid Metal-Organic Interface.

Magnetic anisotropy and magnetic exchange interactions are crucial parameters that characterize the hybrid metal-organic interface, a key component of an organic spintronic device. It is shown that the incorporation of 4f RE atoms to hybrid metal-organic interfaces of CuPc/REAu2 type (RE = Gd, Ho) constitutes a feasible approach toward on-demand magnetic properties and functionalities. The GdAu2 and HoAu2 substrates differ in their magnetic anisotropy behavior. Remarkably, the HoAu2 surface promotes the inherent out-of-plane anisotropy of CuPc, owing to the match between the anisotropy axis of substrate and molecule. Furthermore, the presence of RE atoms leads to a spontaneous antiferromagnetic exchange coupling at the interface, induced by the 3d-4f superexchange interaction between the unpaired 3d electron of CuPc and the 4f electrons of the RE atoms. It is shown that 4f RE atoms with unquenched quantum orbital momentum ( ), as it is the case of Ho, induce an anisotropic interfacial exchangecoupling.

Wheeler-DeWitt canonical quantum gravity in hydrogenoid atoms according to de Broglie-Bohm and the geodesic hypothesis. Einstein’s Quantum Field Equation

We explore the geodesic hypothesis of orbital trajectories of the electrons in hydrogenoid atoms, in the frame of de Broglie-Bohm quantum theory. It is intended that the space-time can be curved, at very short distances, by the effect of the joint action of the energy content of the atomic system and the contribution of the electric and quantum potentials. The geodesic hypothesis would explain the non-lose of energy in the electron orbital trajectories. So we explore a conception where particles and waves interact in a closed system: the waves guide the particles and the particles generate the spacetime perturbation that acts as a wave, beyond the pilot-wave theory. We establish the equivalence, in a local neighborhood, between the electron trajectory of an hydrogenoid atom in the Minkowskian space where the de Broglie-Bohm can be cast with its movement in a Lorentzian manifold, according to the concept of metric tangent. Through the geodesic condition and the invariance of the elemental length, we establish a relationship between some components of the metrics. But as the particles in microphysics do not follow the Einstein’s field equation, we consider the 3+1 decomposition according to ADM and the quantization in the Wheeler De Witt theory and with a so-called quantum Einstein field equation, with a decomposition of spacetime into three-dimensional sheets of a spatial character. Then we derive from the moment-energy tensor a further equation between the components of the metrics. It opens the avenue to characterize the metric by an exact solution of the Einstein’s field equations.

On the Atomic Structure

In recent years, it has been recognized that treatment of the spectral problem should be associated with closed orbits. This paper proves that the closed orbit obtained by Bohr using numerical algebraic equation is reasonable both mathematically and physically and that the de Broglie wavelength of the electron in the hydrogen atom is equal to the circumference of its orbit. By Bohr model and de Broglie’s matter-wave thought, some quantization conditions, electronic transition formulae, a mechanism and details of emitting photon wave train, a filling order of electrons in the periodic table, and Madelung rule have been deduced theoretically. We solve the Löwdin’s challenge problem.

11.6% Efficient Textured InP Solar Cell with Nb2O5: A Cutting-Edge Electron Transport Layer Innovation

Enhancing the efficiency of solar cells depends on minimizing reflection losses to boost photon absorption. In this study, we investigated the chemical etching process of pristine InP(100), (named as pris-InP(100)). Our findings demonstrate that the etching process resulted in a self-organizing V-groove microstructure, as revealed by atomic force microscopy and scanning electron microscopy. This induced V-groove microstructure resulted a significant reduction in the reflection loss. Through temporal variation in the etching process, we identified that a 5-minute etch (named as etch5-InP(100)), yielded the lowest reflectance. Additionally, radiofrequency (RF) magnetron sputtering was employed to deposit a 10 nm Nb2O5 thin film on both pris-InP (100) and etch5-InP (100) samples. The results indicated that the thin film on etch5-InP(100) exhibited significantly lower reflectance compared to pris-InP(100). Moreover, ab-initio calculations verified the stability and presence of native oxide at the interface of the Nb2O5/InP(100) heterostructure. Furthermore, dark current-voltage (I-V) characteristics indicated typical diode behaviour for both Nb2O5 thin films deposited on pris-InP(100) and etch5-InP(100). Notably, light I-V measurements revealed that the Nb2O5 thin film on etch5-InP(100) achieved a higher efficiency of 11.6% compared to the 8.7% efficiency of pris-InP(100). This study provides valuable insights and guidelines for the development of high-efficiency InP-based solar cells.