P-type Silicon Research Articles

Investigations of In2O3 Added SiC Semiconductive Thin Films and Manufacture of a Heterojunction Diode

This study involved direct doping of In2O3 into silicon carbide (SiC) powder, resulting in 8.0 at% In-doped SiC powder. Subsequently, heating at 500 °C was performed to form a target, followed by the utilization of electron beam (e-beam) technology to deposit the In-doped SiC thin films with the thickness of approximately 189.8 nm. The first breakthrough of this research was the successful deposition of using e-beam technology. The second breakthrough involved utilizing various tools to analyze the physical and electrical properties of In-doped SiC thin films. Hall effect measurement was used to measure the resistivity, mobility, and carrier concentration and confirm its n-type semiconductor nature. The uniform dispersion of In ions in SiC was as confirmed by electron microscopy energy-dispersive spectroscopy and secondary ion mass spectrometry analyses. The Tauc Plot method was employed to determine the Eg values of pure SiC and In-doped SiC thin films. Semiconductor parameter analyzer was used to measure the conductivity and the I-V characteristics of devices in In-doped SiC thin films. Furthermore, the third finding demonstrated that In2O3-doped SiC thin films exhibited remarkable current density. X-ray photoelectron spectroscopy and Gaussian-resolved spectra further confirmed a significant relationship between conductivity and oxygen vacancy concentration. Lastly, depositing these In-doped SiC thin films onto p-type silicon substrates etched with buffered oxide etchant resulted in the formation of heterojunction p-n junction. This junction exhibited the rectifying characteristics of a diode, with sample current values in the vicinity of 102 mA, breakdown voltage at approximately −5.23 V, and open-circuit voltage around 1.56 V. This underscores the potential of In-doped SiC thin films for various semiconductor devices.

Direct Selective Epitaxy of 2D Sb2Te3 onto Monolayer WS2 for Vertical p-n Heterojunction Photodetectors.

Two-dimensional transition metal dichalcogenides (2D-TMDs) possess appropriate bandgaps and interact via van der Waals (vdW) forces between layers, effectively overcoming lattice compatibility challenges inherent in traditional heterojunctions. This property facilitates the creation of heterojunctions with customizable bandgap alignments. However, the prevailing method for creating heterojunctions with 2D-TMDs relies on the low-efficiency technique of mechanical exfoliation. Sb2Te3, recognized as a notable p-type semiconductor, emerges as a versatile component for constructing diverse vertical p-n heterostructures with 2D-TMDs. This study presents the successful large-scale deposition of 2D Sb2Te3 onto inert mica substrates, providing valuable insights into the integration of Sb2Te3 with 2D-TMDs to form heterostructures. Building upon this initial advancement, a precise epitaxial growth method for Sb2Te3 on pre-existing WS2 surfaces on SiO2/Si substrates is achieved through a two-step chemical vapor deposition process, resulting in the formation of Sb2Te3/WS2 heterojunctions. Finally, the development of 2D Sb2Te3/WS2 optoelectronic devices is accomplished, showing rapid response times, with a rise/decay time of 305 μs/503 μs, respectively.

Kinetically stabilized 1,3-diarylisobenzofurans and the possibility of preparing large, persistent isoacenofurans with unusually small HOMO-LUMO gaps.

DFT calculations demonstrate that an isoacenofuran of any size possesses a smaller HOMO-LUMO gap than the corresponding acene bearing an isoelectronic π-system (i.e., the same total number of rings). Isoacenofurans show limited stability due in part to the highly reactive 1,3-carbons of the furan ring. Both 1,3-dimesitylisobenzofuran and 1,3-di(2',4',6'-triethylphenyl)isobenzofuran, each bearing sterically congesting ortho-alkyl groups on their phenyl substituents, have been synthesized and shown to adopt non-planar conformations with the ortho-alkyl groups located above and below the most reactive 1,3-carbons of the furan ring. These bulky substituents provide a strong measure of kinetic stabilization. Thus, 1,3-dimesitylisobenzofuran and 1,3-di(2',4',6'-triethylphenyl)isobenzofuran are significantly less reactive than 1,3-diphenylisobenzofuran toward the strong dienophiles DMAD and acrylonitrile. The insights gained here suggest that the synthesis of large, persistent, kinetically stabilized isoacenofurans with unusually small HOMO-LUMO gaps is achievable. As such, these molecules deserve increased attention as potential p-type organic semiconductors.

Enhanced visible light-activated gas sensing properties of nanoporous copper oxide thin films

Metal oxide gas sensors are popular chemoresistive sensors. They are used for numerous tasks, including environmental and safety monitoring. Some gas-sensing materials exhibit photo-induced properties that can be utilized for enhanced gas detection by modifying the sensor selectivity and sensitivity when illuminated by light. Here, we present the gas sensing characteristics of highly nanoporous Cu2O thin films towards both electrophilic (NO2) and nucleophilic (C2H5OH, NH3) gas molecules under ambient temperature and modulated by visible light illumination of different colors (red: 632 nm, green: 530 nm, blue: 468 nm). Cu2O films were fabricated by reactive advanced gas deposition (AGD) technology. The surface and structural analysis of the samples confirm the deposition of nanoporous thin films of mixed copper oxide phases. The gas sensing property of Cu2O exhibited expected p-type semiconductor behavior upon electrophilic and nucleophilic gas exposures. Our results show that visible light illumination provides enhanced sensor response.

Enhanced piezocatalytic and piezo-photocatalytic dye degradation via S-scheme mechanism with photodeposited nickel oxide nanoparticles on PbBiO2Br nanosheets

The fabrication of an S-scheme heterojunction demonstrates as an efficient strategy for achieving efficient charge separation and enhancing catalytic activity of piezocatalysts. In this study, a new S-scheme heterojunction was fabricated on the PbBiO2Br surface through the photo-deposition of NiO nanoparticles. It was then employed in the piezoelectric catalytic degradation of Rhodamine B (RhB). The results demonstrate that the NiO/PbBiO2Br composite exhibits efficient performance in piezocatalytic RhB degradation. The optimal sample is the NiO/PbBiO2Br synthesized after 2 h of irradiation, achieving a RhB degradation rate of 3.11 h−1, which is 12.4 times higher than that of pure PbBiO2Br. Simultaneous exposure to visible light and ultrasound further increases in the RhB degradation rate, reaching 4.60 h−1, highlighting the synergistic effect of light and piezoelectricity in the NiO/PbBiO2Br composite. A comprehensive exploration of the charge migration mechanism at the NiO/PbBiO2Br heterojunction was undertaken through electrochemical analyses, theoretical calculations, and in-situ X-ray photoelectron spectroscopy analysis. The outcomes reveal that p-type semiconductor NiO and n-type semiconductor PbBiO2Br possess matching band structures, establishing an S-scheme heterojunction structure at their interface. Under the combined effects of band bending, interface electric fields, and Coulomb attraction, electrons and holes migrate and accumulate on the conduction band of PbBiO2Br and valence band of NiO, respectively, thereby achieving effective spatial separation of charge carriers. The catalyst’s synergistic photo-piezoelectric catalysis effect can be ascribed to its role in promoting the generation and separation of charge carriers under both light irradiation and the piezoelectric field. The results of this investigation offer valuable insights into the development and production of catalytic materials that exhibit outstanding performance through the synergy of piezocatalysis and photocatalysis.

First-Principles Calculations of P-B Co-Doped Cluster N-Type Diamond

To achieve n-type doping in diamond, extensive investigations employing first principles have been conducted on various models of phosphorus doping and boron–phosphorus co-doping. The primary focus of this study is to comprehensively analyze the formation energy, band structure, density of states, and ionization energy of these structures. It is observed that within a diamond structure solely composed of phosphorus atoms, the formation energy of an individual carbon atom is excessively high. However, the P-V complex substitutes 2 of the 216 carbon atoms, leading to the transformation of diamond from an insulator to a p-type semiconductor. Upon examining the P-B co-doped structure, it is revealed that the doped impurities exhibit a tendency to form more stable cluster configurations. As the separation between the individually doped atoms and the cluster impurity structure increases, the overall stability of the structure diminishes, consequently resulting in an elevation of the ionization energy. Examination of the electronic density of states indicates that the contribution of B atoms to the impurity level is negligible in the case of P-B doping.

Multi-Functional 2D Covalent Organic Frameworks with Diketopyrrolopyrrole as Electron Acceptor.

2D covalent organic framework (COF) materials with extended conjugated structure and periodic columnar π-arrays exhibit promising applications in organic optoelectronics. However, there is a scarcity of reports on optoelectronic COFs, mainly due to the lack of suitable π-skeletons. Here, two multi-functional optoelectronic 2D COFs DPP-TPP-COF and DPP-TBB-COF are constructed with diketopyrrolopyrrole as electron acceptor (A), and 1,3,6,8-tetraphenylpyrene and 1,3,5-triphenylbenzene as electron donor (D) through imine bonds. Both 2D COFs showed good crystallinities and AA stacking with a rhombic framework for DPP-TPP-COF and hexagonal one for DPP-TBB-COF, respectively. The electron D-A and ordered intermolecular packing structures endow the COFs with broad UV-vis absorptions and narrow bandgaps along with suitable HOMO/LUMO energy levels, resulting in multi-functional optoelectronic properties, including photothermal conversion, supercapacitor property, and ambipolar semiconducting behavior. Among them, DPP-TPP-COF exhibits a high photothermal conversion efficiency of 47% under 660nm laser irradiation, while DPP-TBB-COF exhibits superior specific capacitance of 384Fg-1. Moreover, P-type doping and N-type doping are achieved by iodine and tetrakis(dimethylamino)ethylene on a single host COF, resulting in ambipolar semiconducting behavior. These results provide a paradigm for the application of multi-functional optoelectronic COF materials.

Effect of non-metal doping on the optoelectronic properties of ZrS2/ZrSe2 heterostructure under strain: a first-principles study.

In this paper, we systematically studied the effects of non-metallic element (B, C, N, O, F) doping and biaxial stretching on the photoelectric properties of ZrS2/ZrSe2 heterostructures by using the first-principles calculation method based on density functional theory. The results show that the p-type doping is realized by B, C, and N atom doping, and the n-type doping is realized by O and F atom doping. The doping of B and C atoms produces impurity energy levels in the band gap, which affects the conductivity of the heterostructure. The band gap of N and O atom-doped heterostructures increases under tensile strain, but it is still a direct band gap. The analysis of the optical properties of the heterostructures shows that the doping of non-metallic atoms can adjust the optical absorption rate and reflectivity of the heterostructures. Under the action of tensile strain, the optical properties of the doped heterostructures have changed significantly in the low-energy region. This article provides a theoretical basis for the future application of ZrS2/ZrSe2 heterostructures. This paper uses the first-principles calculation method based on density functional theory. The PBE exchange-correlation functional based on generalized gradient approximation (GGA) is selected for the specific calculation, and the crystal structure is geometrically optimized by the ultrasoft pseudopotential method. It is verified that when the cutoff energy of the ZrS2/ZrSe2 heterostructure is 500 eV, the K-point grid is selected to be 10 × 10 × 2 with the lowest energy, so the cutoff energy is selected to be 500 eV. The K-point grid is selected to be 10 × 10 × 2. The convergence limits for structural optimization are as follows: the maximum force between atoms is 0.01 eV/Å, the convergence threshold of the maximum energy change is set to 10-9 eV/atom, and the convergence threshold of the maximum displacement is 0.001 Å. In order to avoid the influence of atomic periodic motion between different atomic layers, a vacuum layer of 20 Å is added in the vertical direction. Considering the interaction of vdW between the interfaces, the DFT-D2 method is used to verify. The optical properties were calculated by the random phase approximation method, and the K-point grid was selected as 12 × 12 × 2.

Semitransparent organic photovoltaics enabled by transparent p-type inorganic semiconductor and near-infrared acceptor

Semitransparent organic photovoltaics (STOPVs) have gained wide attention owing to their promising applications in building-integrated photovoltaics, agrivoltaics, and floating photovoltaics. Organic semiconductors with high charge carrier mobility usually have planar and conjugated structures, thereby showing strong absorption in visible region. In this work, a new concept of incorporating transparent inorganic semiconductors is proposed for high-performance STOPVs. Copper(I) thiocyanate (CuSCN) is a visible-transparent inorganic semiconductor with an ionization potential of 5.45 eV and high hole mobility. The transparency of CuSCN benefits high average visible transmittance (AVT) of STOPVs. The energy levels of CuSCN as donor match those of near-infrared small molecule acceptor BTP-eC9, and the formed heterojunction exhibits an ability of exciton dissociation. High mobility of CuSCN contributes to a more favorable charge transport channel and suppresses charge recombination. The control STOPVs based on PM6/BTP-eC9 exhibit an AVT of 19.0% with a power conversion efficiency (PCE) of 12.7%. Partial replacement of PM6 with CuSCN leads to a 63% increase in transmittance, resulting in a higher AVT of 30.9% and a comparable PCE of 10.8%.

Oxygen vacancy-mediated metal-organic gel-derived α-Fe2O3 for anomalous acetone sensing behavior

The development of acetone gas sensors with high sensitivity, low detection limits and scalability holds significant importance for industrial production safety and disease diagnosis. Herein, oxygen vacancies-enriched α-Fe2O3 nanoparticles (M-Fe2O3 NPs) were synthesized through a novel metal-organic gel template strategy. Gas sensing experiments revealed that the prepared M-Fe2O3 sensor displayed unique p-type semiconductor behavior, distinct from the n-type commercial α-Fe2O3 (C-Fe2O3) sensor. Moreover, the sensor demonstrated excellent acetone sensing performance, including high response (2.6 @ 20 ppm), low detection limit (0.5 ppm), remarkable repeatability and selectivity, even under 80% relative humidity (RH), displaying impressive response and recovery properties. The enhanced p-type sensing properties of the M-Fe2O3 sensor were attributed to oxygen vacancies facilitating inversion (hole) layer formation and accelerating chemical reactions on the sensing materials surface, as evidenced by gas sensing performance data and O2-TPD characterization. Finally, the feasibility of preliminary diabetes diagnosis was demonstrated by detecting acetone levels in human exhaled breath. This work not only presents a straightforward approach for designing oxygen vacancies-enriched metal oxides but also has potential applications in constructing high-performance acetone sensing systems for diabetes diagnosis.

High-performance self-biased Cu/SiC/Si photo-sensor with swift response for NIR/Vis photodetection

Silicon Carbide (SiC) shows great potential for use in high temperatures and harsh environments due to its promising physical properties. This report introduces a novel double depletion functional heterointerface comprising a multilayer structure of Cu/SiC/Si. High-quality nanocrystalline SiC thin films are fabricated on p-type Silicon (Si) by RF magnetron sputtering at a relatively low temperature of 900 °C as compared to conventional methods. A multilayer photo-sensor device, comprising Cu/SiC/Si layers, is fabricated through the thermal evaporation of Cu metal using a shadow mask. The device exhibits good photo-response at both 750 nm and 440 nm wavelengths. Both the junctions Cu/SiC and SiC/Si play role in generating electron-hole pairs along the depth of the device. The device exhibits a very high responsivity of 1.26 A/W and a rapid response of 94/137 ms at a wavelength of 750 nm at self-bias conditions. It also demonstrates a high responsivity of 0.46 A/W and a very fast response time of 66.8/66.4 ms for 440 nm wavelength. Owing to its impressive performance, this device distinguishes itself as a superior choice among state-of-the-art SiC-based photodetectors. Its significance lies in the robust stability of the SiC/Si junction in high-temperature settings, surpassing low bandgap materials for NIR/vis photodetectors.

Electrical Doping of Metal Halide Perovskites by Co-Evaporation and Application in PN Junctions.

Electrical doping of semiconductors is a revolutionary development that enabled many electronic and optoelectronic technologies. While doping of many inorganic and organic semiconductors is well-established, controlled electrical doping of metal halide perovskites (MHPs) is yet to be demonstrated. In this work, efficient n- and p-type electrical doping of MHPs by co-evaporating the perovskite precursors alongside organic dopant molecules is achieved. It is demonstrated that the Fermi level can be shifted by up to 500 meV toward the conduction band and by up to 400 meV toward the valence band by n- and p-doping, respectively, which increases the conductivity of the films. The doped layers are employed in PN and NP diodes, showing opposing trends in rectification. Demonstrating controlled electrical doping by a scalable, industrially relevant deposition method opens the route to developing perovskite devices beyond solar cells, such as thermoelectrics or complementary logic.

An experimental investigation of spin-on doping optimization for enhanced electrical characteristics in silicon homojunction solar cells: Proof of concept

The pursuit of enhancing the performance of silicon-based solar cells is pivotal for the progression of solar photovoltaics as the most potential renewable energy technologies. Despite the existence of sophisticated methods like diffusion and ion implantation for doping phosphorus into p-type silicon wafers in the semiconductor industry, there is a compelling need to research spin-on doping techniques, especially in the context of tandem devices, where fabricating the bottom cell demands meticulous control over conditions. The primary challenge with existing silicon cell fabrication methods lies in their complexity, cost, and environmental concerns. Thus, this research focuses on the optimization of parameters, such as, deposition of the spin on doping layer, emitter thickness (Xj), and dopant concentration (ND) to maximize solar cell efficiency. We utilized both fabrication and simulation techniques to delve into these factors. Employing silicon wafer thickness of 625 μm, the study explored the effects of altering the count of dopant layers through the spin-on dopant (SOD) technique in the device fabrication. Interestingly, the increase of the dopant layers from 1 to 4 enhances efficiency, whereby, further addition of 6 and 8 layers worsens both series and shunt resistances, affecting the solar cell performance. The peak efficiency of 11.75 % achieved in fabrication of 4 layers dopant. By using device simulation with wxAMPS to perform a combinatorial analysis of Xj and ND, we further identified the optimal conditions for an emitter to achieve peak performance. Altering Xj between 0.05 μm and 10 μm and adjusting ND from 1e+15 cm−3 to 9e+15 cm−3, we found that maximum efficiency of 14.18 % was attained for Xj = 1 μm and ND = 9e+15 cm−3. This research addresses a crucial knowledge gap, providing insights for creating more efficient, cost-effective, and flexible silicon solar cells, thereby enhancing their viability as a sustainable energy source.

Improving carrier transport and catalytic oxidation of Bi2O3/Co3O4 hybrid structures to enhance gas sensing selectivity and response toward n-butanol gas

N-butanol is a widely used and multifunctional raw material, but is harmful to the environment and human health. Developing gas sensing materials with high selectivity toward n-butanol is the foundation and crux to achieve n-butanol precise detection. Herein, Bi2O3/Co3O4 hybrid structures have been constructed by a feasible two-step strategy and employed as gas sensing materials. The gas sensor based on Bi2O3/Co3O4 composites treated at 400 °C (BCO-400) presents a high selectivity, a superior stability/reliability, a well humidity resistance and a low detection limit of 1 ppm toward n-butanol at a relatively low operating temperature of 130 °C. The response and response/recovery time of BCO-400 to 1 ppm n-butanol is 14.9 % and 51 s/53 s, respectively. In the hybrid structures, p-type Bi2O3 semiconductor as a catalyst promotes the catalytic selectivity of Bi2O3/Co3O4 toward n-butanol gas while the semiconductor Co3O4 significantly improves carrier transport and further decreases baseline resistance in air of hybrid structures, which collaboratively brings about the improved gas sensing performance to n-butanol. This work provides a preferable strategy for bismuth based semiconductor materials in the field of the low temperature volatile organic gas detection.

Low field mobility in bulk GaN and its ternary AlGaN/GaN compounds (quantum kinetic approach)

Analytical expressions for the low-field mobility of charge carrier gases with three-(3D), two-(2D) and one-(1D) dimensionalities are obtained. Multi-ion ionized impurities scattering, acoustic and polar optic phonons are considered as scattering mechanisms. The calculated values of mobility are compared to known experimental data for bulk (3D) n-and p-type wurtzite, n-type zinc-blende GaN crystals and low dimensional (2D and 1D) ternary GaAlN compounds. The resulting analytical expressions give the dependences of mobility on dimensionality of charge carrier gas, its density, effective mass, temperature and confining dimensions. A comparison of the experimental and calculated temperature dependences of the mobility in bulk GaN crystals (3D) and in AlGaN/GaN nanowires (1D) shows that the mobility at 100\\,{\ ext{K}}$?> T>100K is determined by the scattering of charge carriers by polar optical phonons with an energy of 91.2 meV. The temperature dependences of mobility in Al0.25Ga0.75N/GaN heterostructures (2D) at 100\\,{\ ext{K}}$?> T>100K are in consistent with experiment for electron scattering by polar optical phonons with a noticeably higher energy of 160 meV. We associate this fact with the heterointerface, which according to well-known theoretical studies can change both the strength of electron polar optical phonons scattering and the energy of the phonons.

Strong Acceptors Based on Derivatives of Benzothiadiazoloimidazole.

Despite the rapid progression of organic semiconductors, developing high-air-stability n-type organic semiconductors are still challenging. Herein, novel strong acceptors based on benzothiadiazoloimidazole units are reported. The results reveal that the strong acceptor BTI-NDI-BTI-a has good solubility and high electron affinity (3.94 eV), accompanied by 1D slipped-stacking crystals. Notably, the material presents promising potential for developing into air-stable n-type organic semiconductor materials.

High-performance of low temperature solution-processed P-channel CuGaO thin film transistors

The exploration of p-type metal-oxide semiconductors (MOS) has garnered growing interest, particularly for their potential applications in next-generation optoelectronic devices, display backplanes, and low-power consumption complementary MOS (CMOS) circuits. Here, we introduced low-temperature solution-processed copper gallium oxide (CuGaO) films for p-channel thin-film transistors (TFTs). Hall Effect measurements confirmed the p-type conduction of CuGaO, revealing a conductivity and mobility of 3.76 ×10−2 S/cm and 7.89 cm2V–1s–1, respectively. The p-channel CuGaO-250 TFT demonstrated a field-effect mobility (μFE) of 1.24 cm2V–1s–1, the lowest subthreshold swing (SS) of 519 mV/dec, and an ON/OFF current ratio (ION/IOFF) of ∼104 at a low operating voltage. The notable improvement in TFT performance can be attributed to the quality of the CuGaO-250 film, a smooth surface morphology, and a reduction of interfacial traps between the semiconductor and the gate insulator. Hence, low-temperature fabrication of the p-channel CuGaO TFT holds promise for implementing metal oxide-based TFT and complementary metal oxide semiconductor (CMOS) circuits in next-generation displays.

E-beam synthesized fast-switching TiO2/SnO2 type-II heterostructure photodetector

A fast-switching TiO2/SnO2 heterostructure thin-film (TF) photodetector synthesized by electron beam evaporation technique is analyzed in this study. The substrate utilized is n-type silicon (Si), while gold (Au) is employed as the top electrode. To assess sample morphology and confirm elemental composition, field emission scanning electron microscopy (FESEM), energy dispersive x-ray spectroscopy (EDS), and chemical mapping were conducted. Structural characteristics were determined using X-ray diffraction (XRD) analysis. The XRD analysis confirmed the presence of various phases of TiO2 (anatase and rutile) and SnO2 (rutile). UV-Vis spectroscopy revealed multiple absorption peaks, at 447 nm, 495 nm, 560 nm, and 673 nm, within the visible spectrum. The device demonstrates high detectivity (D∗) of 1.737×109 Jones and a low noise equivalent power (NEP) of 0.765×10−10W. Evaluation of the device’s switching response through current-time characteristic (I-T) analysis indicates rapid switching with a rise time and fall time of 0.33 s and 0.36 s, respectively.

Lattice Strain and Mott-Schottky Effect of the Charge-Asymmetry Pd1Fe Single-Atom Alloy Catalyst for Semi-Hydrogenation of Alkynes with High Efficiency.

The ideal interface design between the metal and substrate is crucial in determining the overall performance of the alkyne semihydrogenation reaction. Single-atom alloys (SAAs) with isolated dispersed active centers are ideal media for the study of reaction effects. Herein, a charge-asymmetry "armor" SAA (named Pd1Fe SAA@PC), which consists of a Pd1Fe alloy core and a semiconducting P-doped C (PC) shell, is rationally designed as an ideal catalyst for the selective hydrogenation of alkynes with high efficiency. Multiple spectroscopic analyses and density functional theory calculations have demonstrated that Pd1Fe SAA@PC is dual-regulated by lattice tensile and Schottky effects, which govern the selectivity and activity of hydrogenation, respectively. (1) The PC shell layer applied an external traction force causing a 1.2% tensile strain inside the Pd1Fe alloy to increase the reaction selectivity. (2) P doping into the C-shell layer realized a transition from a p-type semiconductor to an n-type semiconductor, thereby forming a unique Schottky junction for advancing alkyne semihydrogenation activity. The dual regulation of lattice strain and the Schottky effect ensures the excellent performance of Pd1Fe SAA@PC in the semihydrogenation reaction of phenylethylene, achieving a conversion rate of 99.9% and a selectivity of 98.9% at 4 min. These well-defined interface modulation strategies offer a practical approach for the rational design and performance optimization of semihydrogenation catalysts.

Effect of doped heteroatom on monolayer SnSe2 adsorption of Na

Based on the first principles, we have calculated the influence of B, Br, and N atom doping on the adsorption properties and optoelectronic properties of monolayer SnSe2 adsorbed Na. The calculations show that vacancy is the most favorable adsorption site for the Na atom. Among the three doping systems, the B-doped system has the best adsorption energy and height and Na’s adsorption capacity. After the adsorption of the Na atom by intrinsic SnSe2, the system behaves from a semiconductor to a metal nature. Doping Br atom increases the adsorption system’s Fermi energy level, the conduction band’s overall energy increases and the electrical conductivity is enhanced. Doping B and N atoms change the adsorption system from metallic to p-type semiconductor properties. The system’s adsorption performance, electrical conductivity, and energy band tunability are improved. Due to the electrostatic repulsion between Na atoms, the adsorption energy of the system shows an increasing trend with the increase in the number of adsorbed Na atoms on the surface. The maximum specific capacity of the surface of the doped system is 373 mAhg−1, and the system has high storage capacity. Optical property calculations show that the static refractive index of the Br-doped adsorption system is maximum. The static refractive index of the doped adsorption system is minimal. Doping makes the system’s energy loss smaller, complex conductivity decreases, intermolecular interactions decrease, and the adsorption system becomes more stable.