Band Edge Research Articles

Impact of oxygen plasma power on the performance of Ga2O3 passivated GaN ultraviolet photodetectors

The role of oxygen plasma power on the extent of surface passivation of Gallium Nitride (GaN) epitaxial layers and the photo-response of Au/Ni/GaN Schottky detectors is investigated. The surface morphology is found to be preserved in oxide passivated GaN at intermediate plasma power which significantly deteriorates at higher power. The photoluminescence spectrum shows a fall in the intensity of band edge and defects related yellow luminescence at higher power indicating the generation of non-radiative recombination centres. The chemical and electronic structures of the passivated layer investigated by x-ray photoelectron spectroscopy revealed the formation of stoichiometric Ga2O3 up to intermediate plasma power and partial decomposition of Ga2O3 along with formation of gallium sub-oxides at higher power. This leads to an enhancement in the responsivity of the photodetector after passivation at an intermediate plasma power followed by a considerable reduction at higher power. From the electrical transport measurement across the Au/Ni/GaN Schottky diode, it is observed that the diode manifests more Schottky (Ohmic) character after oxygen plasma treatment at intermediate (higher) power. The present investigations provide a clear guideline on the selection of oxygen plasma power for surface passivation on GaN, which is highly beneficial in optimizing the performance of GaN-based optoelectronic and power devices.

Co‐Solvent Assisted Optimization of the CuSCN Hole Transport Layer for Enhancing the Efficiency of Ambient Processable Perovskite Solar Cells with Carbon Counter Electrodes

In recent perovskite solar cell (PSC) research, copper(I) thiocyanate (CuSCN) is an emerging inorganic hole transport layer (HTL) due to its suitable band gap, matched band edge positions with the perovskite and high stability under ambient conditions. However, being a coordination polymer typically requires sulfide‐based solvents that strongly interact with Cu(I) for dissolution. Dipropyl sulfide (DPS) is generally used where it is very sparingly soluble of about 10–12 mg mL−1, which leads to low surface coverage with pin‐holes on the surface responsible for the generation of defects at the perovskite–HTL interface. In this study, addition of the optimized amount 100 μL of co‐solvent Acetonitrile (ACN) increased the CuSCN dissolution from 10 to 35 mg mL−1. ACN can act as a Lewis‐base making it capable of donating electrons to a Lewis‐acid like Cu+ from CuSCN. ACN is a polar aprotic solvent due to its highly polar CN bond and by adding CuSCN the dipole–dipole interactions can stabilize the CuSCN molecules in solution. The device with architecture (FTO/c‐TiO2/mp‐TiO2/MAPbI3/CuSCN/carbon) showed the higher power conversion efficiency (PCE) of ≈11% with Voc of 1.01 V and Isc 24.65 mA cm−2 showing excellent stability stored under ambient atmosphere which retains 80% of its initial efficiency after 10 days.

Unravelling Structural, Optical, and Band Alignment Properties of Mixed Pb-Sn Metal-Halide Quasi-2D Ruddlesden-Popper Perovskites.

Lead-tin (Pb-Sn) mixed-halide perovskites show potential for single-junction and tandem solar cells due to their adjustable band gaps, flexible composition, and superior environmental stability compared to three-dimensional (3D) perovskites. However, they have lower power conversion efficiencies. Understanding band alignment and charge carrier dynamics is essential for enhancing photovoltaic performance. In this view, herein we have prepared thin films of mixed Pb-Sn-based two dimensional (2D) Ruddlesden-Popper (RP) perovskites BA2FA(Pb1-xSnx)2I7 using a solution-based method. XRD study revealed the formation of orthorhombic phases for pristine (BA2FAPb2I7) and mixed Pb-Sn perovskite thin films. UV-vis analysis showed that different n = 2 and n = 3 phases are present in the pristine sample. In contrast, Pb-Sn-doped samples showed no signature of other phases with a prominent red-shift in the visible spectral region. Cyclic voltammetry showed peaks for electron transfers at the band edges. Additionally, electrochemical and optical band gap matching was observed, along with decreased peak intensity due to less reactant and altered electrolyte-perovskite interface stability. Density functional theory (DFT) calculations revealed that the reduced band gap is due to the alteration of electrostatic interactions and charge distribution within the lattice upon Sn substitution. Low-temperature PL analysis provided insights into charge carrier dynamics with Sn substitution and suggested the suppression of higher n phases and self-trapped excitons/carriers in mixed Pb-Sn quasi-2D RP perovskite thin films. This study sheds light on the electron transfer phenomena between TiO2 and SnO2 layers by estimating band offsets from valence band maximum (VBM) and conduction band minimum (CBM), which is crucial for future applications in fabricating stable and efficient 2D-Pb-Sn mixed perovskites for optoelectronic applications.

First-principles study on the electronic structure and photocatalytic properties of novel two-dimensional Janus CrXCN4 (X = Si, Ge)

Abundant studies demonstrate the significant role of Janus-structured two dimensional semiconductors as photocatalytic materials, highlighting their substantial advantages and importance in photocatalysis. In this work, CrXCN4 (X = Si, Ge) Janus monolayers were constructed based on CrC2N4, and the thermal stability, thermodynamic stability, mechanical stability, electronic properties, and optical properties of the monolayers were systematically investigated. Furthermore, an investigation was conducted to examine the impact of biaxial strain on their electronic and light absorption properties. The findings reveal that both monolayers exhibit direct band gap characteristics, with high absorption coefficients for visible light owing to their appropriate band gaps (1.44 eV for CrSiCN4 and 1.15 eV for CrGeCN4, respectively). At compressive strains exceeding 3%, the CrSiCN4 monolayer demonstrates an optimal band edge position, suggesting its potential as a photocatalyst for overall water splitting. Furthermore, as the compressive strain increases, the absorption spectra have blue-shifted and the absorption coefficient becomes higher, exceeding 2 × 105 cm−1 under a −3% compressive strain. Our study highlights the potential applications of CrXCN4 monolayers in the field of optoelectronic device, particularly emphasizing the promising candidacy of CrSiCN4 as an efficient photocatalyst.

InP/PtS2 heterojunctions: Z-scheme photocatalysts with enhanced light absorption for high solar-to-hydrogen conversion efficiency

In this paper, the structure and electronic properties of InP/PtS2 heterojunction as well as the photocatalytic and solar hydrogen production efficiency are studied by first principles. Studies have shown that InP/PtS2 heterojunction is type II band alignment, typical Z heterostructure, has strong light absorption coefficient in the absorption spectrumand, InP/PtS2 heterojunction with an indirect bandgap of 1.97 eV，the band edge positions that meet the energy band prerequisites for water splitting across different pH levels，The band edge positions and light absorption capabilities have been modified through biaxial strain, with tensile strain enhancing the absorption capacity within the visible light spectrum ranging from 450 to 800 nm(nm). The InP/PtS2 heterojunction achieves a solar-to-hydrogen conversion efficiency (ηSTH) of 32.5%, which is higher than that of most heterojunctions. The InP/PtS2 heterojunction is anticipated to emerge as a promising contender for the next generation of photocatalysts.

Photocatalytic activity for degradation of methylene blue dye-mediated nanocomposite-copper oxide/graphene oxide preparation from blood solution via hydrothermal method with laser irradiation

Blood solution contains an abundant supply of metals, natural polysaccharides, and protein. Copper oxide/graphene oxide nanocomposite (CuO/GO NCs) was created by the hydrothermal method of mixing a blood solution with copper nitrate (Cu2NO3) salt and graphene (G) material, followed by irradiation with a pulse laser ablation (PLA) (Nd-YAG) technique at 250 Mj, 532 nm, 5 cm, and 900 pulses. Paper filters were used to investigate the methylene blue (MB) dye degradation of CuO-GO NCs produced via the PLA process. The structure and optical properties of CuO-GO-NCs were studied and analyzed using X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM) images, transmission electron microscopy (TEM) images, and UV–visible spectra. CuO/GO NCs have a cubic shape with an average crystal size range of 11–52 nm, according to XRD research. An average particle size of 40 nm is created in the surface morphology investigated with FE-SEM, indicating the form of small grains in the nanoparticle. Inside cell morphology examined by TEM, a grain particle size of 40 nm is produced, suggesting that the nanoparticle has a tiny spherical form for CuO NPs, while the morphology of GO NPs has a nanosheet-like structure. CuO/GO NCs have an optical band edge value of 2.5 eV and a wavelength of 352 nm, according to the UV–visible spectrum. Using filter paper containing CuO/GO NCs, the degradation efficiency of MB dye after 50 min in the presence of ambient light in the environment was 99 %. This is a brand-new, rapid, and safe technique that has never been used before.

Photoelectrochemical Water Splitting: A Visible-Light-Driven CoTiO3@g-C3N4-Based Photoanode Interface Follows the Type II Heterojunction Scheme.

Harnessing solar energy can be efficiently used to generate hydrogen by photochemical water splitting, which is a sustainable and environmentally benign energy source. Here, a unique visible-light-driven CoTiO3@g-C3N4 (CTOCN)-based photoanode interface has been optimized and developed with modification to follow the type II heterojunction for the enhancement of photoelectrochemical water splitting. Initially, a graphitic carbon nitride-loaded CoTiO3 (with 10 wt % g-C3N4) composite was obtained using a one-pot solvothermal method. Accordingly, the type II heterojunction interface between g-C3N4 and CoTiO3 has been successfully created and confirmed by the acquired phase, morphological, and optical examinations. Thereby, heterostructure generations with interfacial interaction were enabled to decrease photogenerated electron-hole pair recombination, leading to enhanced charge transfer for water oxidation kinetics. The minimal charge transfer resistance and hole relaxation lifetime (p) shown in Nyquist and Bode plots have further confirmed the rapid electron transport across the electrode/electrolyte interfaces, which is attributed to an enhanced absorption of holes for the water splitting process. Additionally, UV-vis spectroscopy, Mott-Schottky analysis, and UPS studies were used to determine the band edge locations of g-C3N4 and CoTiO3. In comparison to previously developed nanohybrids and their equivalents, the CTOCN-d photoanode follows the type II charge transfer mechanism, resulting in a higher photocurrent density of 55.51 mA cm-2.

Constructing GO films/CdS nanoparticles/MoS2 nanosheets ternary nanojunction with enhanced photocatalytic hydrogen evolution activity

CdS, as a visible-light responsible photocatalyst, has gained considerable attentions for its relatively narrow bandgap and negative conduction band edge. However, its photocatalytic activity is hindered by challenges such as severe charge recombination, insufficient active sites and poor stability. In this work, a robust strategy is proposed to optimize the transfer channel for charge carriers and enhance the active sites by heterojunction and cocatalyst engineering. The well-designed GO/CdS/MoS2 shows remarkable durability (20 h without significant loss of H2 production rate) with a high photocatalytic H2 production rate of 1.45 mmol h−1g−1 (about 6.6-fold enhancement compared with CdS) at GO content of 0.1 wt% and MoS2 loading amount of 5.0 wt%. The bolstered H2 production rate is attributed to the augmented transfer channels of mass owing to the holey structure of GO, the enhanced active sites since the introduction of MoS2, and the unidirectional transfer of electrons from CdS to MoS2, which is ascribed to the built-in electric field in the CdS/MoS2 interface. Thanks to the directional transfer of holes from CdS to GO in the GO/CdS interface, the assemblage of holes in CdS is prevented, thus contributing to the amplified stability GO/CdS/MoS2. Our findings offer insights for the enhanced photocatalytic activity of CdS based photocatalysts, which may inspire the development of the heterostructure photocatalysts for solar-to-fuel conversion.

Unveiling Spatiotemporal Diffusion of Hot Carriers Influenced by Spatial Nonuniform Hot Phonon Bottleneck Effect in Monolayer MoS2.

The exceptional semiconducting properties of two-dimensional (2D) transition metal dichalcogenides (TMDs) have made them highly promising for the development of future electronic and optoelectronic devices. Extensive studies of TMDs are partly associated with their ability to generate 2D-confined hot carriers above the conduction band edges, enabling potential applications that rely on such transient excited states. In this work, room-temperature spatiotemporal hot carrier dynamics in monolayer MoS2 is studied by transient absorption microscopy (TAM), featuring an initial ultrafast expansion followed by a rapid negative diffusion, and ultimately a slow long-term expansion of the band edge C-excitons. We provide direct experimental evidence to identify the abnormal negative diffusion process as a spatial contraction of the hot carriers resulting from spatial variation in the hot phonon bottleneck effect due to the Gaussian intensity distribution of the pump laser beam.

Investigation of Two‐Dimensional Ruddlesden–Popper BZA2PbX4 (X = I, Br, and Cl) and Mixed‐Halides BZA2PbBrxCl4−x Perovskites: Opto‐Electromechanical, Thermodynamic Properties, Moisture, and Strain Effects

Herein, the properties of BZA2PbX4 (X = I, Br, and Cl) and mixed halides BZA2PbBrxCl4‐x (x = 1, 2, and 3) perovskites are comprehensively investigated, utilizing density functional theory (DFT). As there has been no prior comprehensive study on the substantial characteristics of mixed halides and the distinctive features of BZA2PbI4, BZA2PbBr4, and BZA2PbCl4 using DFT, a significant gap in the existing literature is addressed. The optical and electronic properties, band structures, band edge orbitals, and effective masses with and without spin‐orbit coupling effects are analyzed. The investigation also examines the impact of strain (tensile and compressive) on the properties of these materials. It is revealed that among the investigated compounds, BZA2PbCl4 emerges as the most thermodynamic and moisture stable. This trend is corroborated by the energy fluctuation, with BZA2PbCl4 demonstrating a narrower range, indicative of superior thermal stability. Furthermore, Voigt–Ruess–Hill approximations indicate that the mechanical moduli increase as the halide changes from I to Cl. Moreover, BZA2PbI4 exhibits the highest level of disorder, whereas BZA2PbCl4 has the lowest entropy value at the same temperature. The results highlight that these materials emerge as promising candidates for applications in the active layer of perovskite light‐emitting diodes and optoelectronic devices.

Bulk-phase and surface dual-defective engineering enabled Ti-based nanotubes photoanode for highly efficient photoelectrochemical water splitting

Photoelectrochemical (PEC) water splitting employing Ti-based nanostructures represents a promising strategy for achieving solar-to-hydrogen (STH) conversion. Nevertheless, the process is largely hindered by intrinsic sluggish kinetics of the oxygen evolution reaction (OER) process. In this work, we fabricate a high-efficiency Vo/TiNbO photoanode by anodizing the specifically designed Ti–Nb alloys followed by one-step electrochemical reduction. It's worth noting that bulk-phase and surface dual-defective engineering involved in Ti-based nanotubes could be utilized as effective micro-reaction platform for augmented PEC water splitting. Microstructure analysis demonstrates that bulk-phase doping and surface oxygen defects lead to a negative shift of valence-conductive band edges, which increases electrical conductivity and optical absorption. An impressive STH conversion efficiency of the co-doped system could reach 1.12 %, which is 4.6 times of pristine system. Density functional theory (DFT) calculation further confirms that the synergistic dual-defective effects play a vital role in boosting OER process. With the optimization of coordination electron configuration, determining rate step (DRS) energy barrier and adsorption energy of key intermediates decrease. We hope that the rational amalgamation of bulk-phase elements doping with surface oxygen defects introduced in this work may provide insights into developing high-performance nanostructured photoanodes for driving solar water splitting.

Spectator Exciton Effects in Nanocrystals III: Unveiling the Stimulated Emission Cross Section in Quantum Confined CsPbBr3 Nanocrystals.

Quantifying stimulated emission in semiconductor nanocrystals (NCs) remains challenging due to masking of its effects on pump-probe spectra by excited state absorption and ground state bleaching signals. The absence of this defining photophysical parameter in turn impedes assignment of band edge electronic structure in many of these important fluorophores. Here we employ a generally applicable 3-pulse ultrafast spectroscopic method coined the "Spectator Exciton" (SX) approach to measure stimulated-emission efficiency in quantum confined inorganic perovskite CsPbBr3 NCs, the band edge electronic structure of which is the subject of lively ongoing debate. Our results show that in 5-6 nm CsPbBr3 NCs, a single exciton bleaches more than half of the intense band edge absorption band, while the cross section for stimulated emission from the same state is nearly 6 times weaker. Discussion of these findings in light of several recent electronic structure models for this material proves them unable to simultaneously explain both measures, proving the importance of this new input to resolving this debate. Along with femtosecond time-resolved photoluminescence measurements on the same sample, SX results also verify that biexciton interaction energy is intensely attractive with a magnitude of ∼80 meV. In light of this observation, our previous suggestion that biexciton interaction is repulsive is reassigned to hot phonon induced slowdown of carrier relaxation leading to direct Auger recombination from an excited state. The mechanism behind the extreme slowing of carrier cooling after several stages of exciton recombination remains to be determined.

Optical functions of uniaxial rutile and anatase (TiO2) revisited

The optical functions of uniaxial rutile and anatase (TiO2) were determined from 200 to 850 nm (6.2 to 1.46 eV) using several of four optical techniques: (1) standard spectroscopic two-modulator generalized ellipsometry (2-MGE), (2) near-normal-incidence two-modulator generalized ellipsometry microscopy (2-MGEM), (3) Mueller matrix transmission of rutile, and (4) polarized transmission of rutile. The 2-MGE measurements yielded highly accurate values of the dielectric functions and error estimates from 1.46 to 6.2 eV, whereas the polarization-dependent transmission yielded more accurate values of the absorption coefficient below the band edge of rutile. The 2-MGEM also measured the diattenuation, which is related to the birefringence, and other parameters but at near-normal incidence at a single wavelength (577 nm).

Spin Hall effect in doped ferroelectric HfO2

The spin Hall effect (SHE) enables charge-to-spin conversion by electrical means and is promising for spintronic applications. Here, we report on the intrinsic spin Hall effect in the prototypical ferroelectric material HfO2 with charge doping using density functional theory calculations and theoretical analysis. We show that ferroelectric displacements are insensitive to charge doping and are sustained up to a large doping concentration of 0.4 electrons or holes per unit cell volume. In addition, the large spin Hall conductivity in the vicinity of the band edges is well preserved. Intriguingly, we demonstrate the giant spin Hall efficiency characterized by the sizable spin Hall angle of ∼0.1 in doped HfO2. These results add unexplored functionality to ferroelectric HfO2 and open opportunities for potential device applications.

Fermi energy modulation by tellurium doping of thermoelectric copper(I) iodide

Copper(I) iodide (CuI) is the leading inorganic p-type transparent conductor, attracting major attention for its promising optoelectronic properties and facile growth methods, although, commercial uptake is limited due to its as-of-yet insufficient electrical conductivity. Doping CuI with the chalcogens (O, S, Se, Te) is a viable route to tune its electrical conductivity for applications such as in thin film transistors, hole transport layers in solar cells, and transparent thermoelectric generators. The heaviest chalcogen element, Te, is yet to be explored in heavily intrinsically p-type doped CuI at non-alloying concentrations, the subject of the present work. We report the effects of tellurium at the boundary between the doping and alloying regime (up to a maximum of 2.4 % Te) in CuI thin films and investigation the variation in the thermoelectric properties and electronic band structure of the material. Ion implanting tellurium into CuI led to a progressive reduction in the films' work functions from 4.9 eV to 4.5 eV while the ionization potential remained unchanged, measured through photoemission spectrometry. This signified a modulation of the Fermi energy relative to the valence band edge, having a major effect on the materials' electrical conductivity and Seebeck coefficient, the former decreasing by 3 orders of magnitude, while the latter increased by 80 %. We conducted density functional theory (DFT) calculations to elucidate the effect of tellurium doping on the band structure of CuI. Tellurium doping corroborated the shift of Fermi energy, the incorporation of impurity acceptor states deeper into the band gap, in addition to disordering the valence band maximum. This work shows that, the Fermi energy in heavily p-type doped CuI can be moved away from the valence band through Te doping in addition to introducing band disorder, useful for controlling the hosts’ transport properties.

Exploring structural and optical properties of Cu-doped and Fe-doped sodium borate glasses

This study investigated the structural and optical properties of Cu-doped and Fe-doped sodium borate glasses. X-ray diffraction (XRD) patterns confirmed that both samples were amorphous, with no sharp peaks. However, differences in the width and center of the high-intensity humps suggested variations in atomic packing and field strength between the two samples. Fourier transform infrared (FTIR) spectra showed wider vibrational modes and stronger absorption in the Fe-doped sample, confirming its higher atomic packing and field strength. Luminescence spectra indicated that the Cu-doped sample had a higher ratio of Cu2+:Cu3+ than the Fe-doped sample of Fe2+:Fe3+, resulting in greater UV–visible region absorption. Optical parameters such as absorbance, transmittance, and reflectance supported these findings, with the Fe-doped sample exhibiting higher absorbance band edges. Quality factor (Q.F.) analysis revealed that the Fe-doped sample had a larger Q.F. than the Cu-doped sample, indicating lower energy losses. Furthermore, the optical conductivity of both samples increased with photon energy, with the Cu-doped sample dominating in all energy regions. Finally, both samples exhibited high effective atomic numbers, suggesting potential applications in radiation shielding, with the Cu-doped sample having a wider radiation shielding window. Finally, the findings unique structural and optical properties suggests the Cu-doped and Fe-doped sodium borate glasses to a lot of potential applications in various fields including radiation shielding, optics, electronics, and energy storage.

First-Principles Investigation on the Tunable Electronic Structures and Photocatalytic Properties of AlN/Sc2CF2 and GaN/Sc2CF2 Heterostructures.

Heterostructure catalysts are highly anticipated in the field of photocatalytic water splitting. AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures are proposed in this work, and the electronic structures were revealed with the first-principles method to explore their photocatalytic properties for water splitting. The results found that the thermodynamically stable AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures are indirect semiconductors with reduced band gaps of 1.75 eV and 1.84 eV, respectively. These two heterostructures have been confirmed to have type-Ⅰ band alignments, with both VBM and CBM contributed to by the Sc2CF2 layer. AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures exhibit the potential for photocatalytic water splitting as their VBM and CBM stride over the redox potential of water. Gibbs free energy changes in HER occurring on AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures are as low as -0.31 eV and -0.59 eV, respectively. The Gibbs free energy change in HER on the AlN (GaN) layer is much lower than that on the Sc2CF2 surface, owing to the stronger adsorption of H on AlN (GaN). The AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures possess significant improvements in absorption range and intensity compared to monolayered AlN, GaN, and Sc2CF2. In addition, the band gaps, edge positions, and absorption properties of AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures can be effectively tuned with strains. All the results indicate that AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures are suitable catalysts for photocatalytic water splitting.

Boosting visible-light photoelectrochemical water splitting response of WO3–MoS2 nanocomposites by transition metal doping: Experimental and first-principles studies

The current study employs both theoretical and experimental methods to investigate the effect of Ti and Co doping on the WO3 nanocomposite with MoS2 photoanode's photoelectrochemical (PEC) water-splitting reaction. A simple hydrothermal and sol-gel method was adopted for the preparation of samples. The Ti-doped WO3–MoS2 (1.96 at %) sample showed the maximum optical absorption with a photocurrent density of 1.15 mA/cm2 at 1.6 V vs Ag/AgCl. The improvement in photocurrent density may be ascribed to the upward shifting of the conduction band edge towards the H+/H2 redox potential as well as the presence of a large number of active sites in MoS2. A high value of flat band potential of −0.3 V vs Ag/AgCl was achieved in Ti-doped WO3–MoS2, which was confirmed by Mott-Schottky measurements with the corresponding lowest charge transfer resistance at the semiconducting electrode/electrolyte interface. Furthermore, density functional theory calculations have also indicated that on doping WO3 with Ti and Co, there is a slight upward shift in the conduction band minimum, without any significant change in the valence band maximum, with respect to the Fermi level. This study provides new insight into the impact of transition metal doping and nanocomposite of chalcogenide materials for WO3-based PEC electrodes.

Solar-driven water splitting: Theoretical insights into M2Te5 (M=Al, In) monolayer photocatalysts

Two-dimensional (2D) semiconducting optical absorbers for photocatalytic applications have gained significant attention due to their unique physicochemical properties. Using density functional theory simulations, this study explores the M2Te5 (M = Al, In) monolayer, highlighting its potential as a robust optical absorber semiconductor for overall water splitting. Detailed analysis of the structural and electronic characteristics of these materials offers crucial insights into their photocatalytic potential. The study reveals that M2Te5 has an optimal band gap, favorable band edge positions, and high charge carrier mobility and transfer efficiency, essential for effective photocatalytic water splitting. The material also shows sufficient driving forces for the photoexcited carriers, particularly in facilitating the hydrogen evolution reaction under acidic conditions. Additionally, these monolayers exhibit impressive mechanical, dynamical, and thermal stabilities, with notable corrosion-resistant properties of In2Te5 against photoinduced effects.

Simulation and interpretation of zinc and nitrogen dopants induced defect emissions in monoclinic gallium oxide

Zinc (Zn) and nitrogen (N) are potential acceptor dopants for inducing visible emissions and p-type conductivity in monoclinic gallium oxide (β-Ga2O3), however, the poor understanding of these dopants and their recombination process severely limited the optoelectronic applications. Here, we investigate the zinc (Zn) and nitrogen (N) dopants-induced intraband states and the broadening of defect emission bands due to vibronic coupling of highly transparent β-Ga2O3 films through chemical and optical analyses, as well as density function theory. Incorporating Zn and N in β-Ga2O3 shifts the valence band edge towards the Fermi level and introduces band tail states above the valence band maximum. The emission band from pure β-Ga2O3 becomes significantly broad with the incorporation of Zn and N resulting in two additional emission bands: green luminescence (GL) and red luminescence (RL) along with the characteristic ultraviolet luminescence (UVL) and blue luminescence (BL) of pristine β-Ga2O3. Furthermore, the defect states responsible for these UVL, BL, GL, and RL emissions and their phonon coupling strengths are estimated by simulating the spectral line shape of these emission bands using the configuration coordinate model. The simulation results indicate that the Zn and N dopants-induced intraband states are responsible for the GL, and RL bands. These intraband states are acceptors, which provide p-type conductivity in β-Ga2O3 film.