Metal Work Function Research Articles

Assessment of Trap Sensitivity in Dual Material Gate Nano-Ribbon FET for Different Gate Dielectric Materials

Abstract In this work, TCAD Sentaurus Device simulator is used to report the trap sensitivity of dual material gate (DMG) Nano Ribbon FET (NRFET) with different gate dielectrics. The trap sensitivity is extracted for various dielectrics: SiO2 (k=3.9), HfO2 (k=22), Si3N4 (k=7.5) for Gaussian trap distribution of acceptor type traps. For the DMG-NRFET, we have reported the trap sensitivity for changes in temperature, work function of the metal gate, energy peak position, and trap concentration variation. For acceptor type trap in DMG-NRFET, it has been observed that trap sensitivity is equivalent to or less than 100% while taking into account different gate dielectrics such as SiO2, HfO2, or Si3N4. Temperature reveals a notable variation in trap sensitivity for DMG-NRFET. It is observed that trap sensitivity increases as the dielectric constant of gate oxides increases, and the device under consideration reports an increase in trap sensitivity when temperature rises. Additionally, as the gate metal's work function increases, the trap sensitivity decreases. The maximum trap sensitivity is100% for DMG-NRFET at high gate bias for variation in different parameters.

Chasing Schottky–Mott: Metal-first non-alloyed contacts to β-Ga2O3 for interface quality and minimal surface modification

Metal-first non-alloyed ohmic and Schottky contacts are fabricated on β-Ga2O3 with a range of metal work functions (ϕM). The resulting ohmic contacts are of high quality with a contact resistance (Rc) as low as 0.069 ± 0.003 Ω mm. Measurements of the barrier heights (ϕB) indicate that metal-first processing, which preserves the as-grown/bare-substrate surface, also partially un-pins the Fermi-level in (010) and (2¯01) oriented Ga2O3. Depth-resolved XPS (x-ray photoelectron spectroscopy) measurements of the oxidation state throughout the contact metal at the contact–Ga2O3 interface indicate that most non-alloyed contact metals are at least partially oxidized by room temperature redox reactions with the underlying Ga2O3, with metals with a lower ϕM also demonstrating the greatest level of oxidation. As oxidation has been previously observed to enhance a metal’s work function, this may imply that to-date observations of indices of surface behavior << 1 on β-Ga2O3, which have been attributed to severe Fermi-level pinning, may need to be corrected to account for this partial oxidation in addition to other surface modifications during device processing demonstrated in this work.

Numerical modelling of lead-free perovskite photodetector with GO as ETM and Cz-N as HTM

Photodetectors (PD) are optoelectronic devices that can convert optical signal into electrical signals via the photoelectric effect. A model of CsSn0.5Ge0.5I3 based nip perovskite photodetector (PePd) with graphene oxide (GO) as electron transport material (ETM) and carbazole unit with naphthalene (Cz-N) is used as hole transport material (HTM) are established. The device configuration was analysed using solar cell capacitance simulator-1 dimensional (SCAPS-1D). The effects of absorber thickness, defect density of CsSn0.5Ge0.5I3, metal work function and operating temperature on device architecture have been investigated. For the incident light between 800-820 nm, a maximum responsivity and detectivity 0.65 A/W and 3.6×1013 Jones are obtained respectively. This simulation results will assist in the future research on high-performance lead-free perovskite photodetectors.

Exploring Sb2S3 as a hole transport layer for GeSe based solar cell: a numerical simulation

Abstract Germanium selenide (GeSe) and antimony sulfide (Sb2S3) both are technological intriguing semiconductor material for green and economical photovoltaic devices. In this study, GeSe and Sb2S3 have been utilized as the absorber layer and hole transport layer, respectively, to constructed a heterojunction thin film solar cell consisting of FTO/TiO2/GeSe/Sb2S3/Metal. The GeSe and Sb2S3 are binary compounds and can adopt the same film deposition method, for instance, thermal evaporation, which is expected to improve process compatibility and to reduce production costs. The TiO2 (electron transport layer) and Sb2S3 can form small spike-like conduction band offset and valence band offset with the GeSe, respectively, which possesses potential to suppress carrier recombination at the heterointerfaces. Subsequently, the effects of main functional layer material parameters, heterointerface characteristics and back contact metal work function on the performance parameters of the proposed solar cell were simulated and analyzed using wxAMPS software. After numerical simulation and optimization, the proposed solar cell can reach an open circuit voltage of 0.872 V, a short circuit current of 40.72 mA·cm−2, a filling factor of 84.16%, and a conversion efficiency of 28.35%. According to the simulation results, it is anticipated that the Sb2S3 can serve as a hole transport layer for GeSe based solar cell and enable device to achieve high efficiency. Simulation analysis also provides some meaningful references for the design and preparation of heterojunction thin film solar cells.

Investigations on interfacial complex dynamic processes of Er-BiFeO3 based perovskite solar cell heterostructures

In the present investigations, we critically examine the response of thickness variation of the photoactive layer on I-V characteristics of the final optimized Er-doped BiFeO3 (Er-BF) designed devices (Er: 0 %, 4 %, 8 %, and 12 %). The recombination rate, energy band diagrams obtained at a final simulated thickness of the absorber and at the back contact metal work function were investigated for the purpose of barrier formation analysis. To establish the presence of deep defects in the perovskite based heterostructure devices, the measurements of respective designed devices related to capacitance–voltage (C-V), Mott-Schottky (MS) (1/C2-V), and conductance-voltage (G-V) characteristics were thoroughly performed and examined. The change in capacitance (or dielectric constant) induced thermally in the respective designed devices was investigated with the temperature-dependent capacitance-frequency (C-f) characteristics performed under the illumination and dark conditions, respectively. Further, the voltage dependent Nyquist plots were studied. Overall, this work provides critical insights into the impedance response of doped BiFeO3 absorber-based designed perovskite solar cells (PSCs) with cell structure FTO/ZnO/Er-BF/Spiro-OMeTAD/Au. It further facilitates the understanding of various complex electrical processes taking place at the different interfaces during the device operations which are significant for the better optimization and play crucial role in enhancing the overall photovoltaic performance of PSCs.

Numerical study of P3HT-based hybrid solid-state qantum dot solar cells with CdS quantum dots employing different metal oxides using SCAPS-1D

This study presents a comprehensive numerical investigation into solid-state quantum dot solar cells (SSQDSCs) utilizing P3HT poly(3-hexylthiophene) as both a hole transport and absorber layer employing SCAPS-1D simulation software, the research explores the performance of cells composed of FTO (Fluorine-doped Tin Oxide) as the front contact, integrated with different metal oxides (Titanium dioxide (TiO2), zinc oxide (ZnO), and tin dioxide (SnO2), CdS (Cadmium sulfide )quantum dots, P3HT, and Pt (platinum )as the back contact namely Hybrid solar cell. The thickness of each layer is systematically optimized, and the influence of various CdS quantum dots sizes is thoroughly examined. The study also dived into the characterization of interface defects at the P3HT/CdS junction, involving modifications to the electron affinity of P3HT. Additionally, the impact of metal work function variations was also investigated analyzing at each case critical parameters such as open-circuit voltage (VOC), short-circuit current density (JSC), fill factor (FF), power conversion efficiency (PCE) and quantum efficiency. The results demonstrate that optimization of these parameters has the potential to elevate solar cell efficiency to 18%. These simulation findings offer valuable insights for comparative analysis and a deeper understanding of the challenges encountered in experimental research.

A universal resist-assisted metal transfer method for 2D semiconductor contacts

Abstract With the explosive exploration of two-dimensional (2D) semiconductors for device applications, ensuring effective electrical contacts has become critical for optimizing device performance. Here, we demonstrate a universal resist-assisted metal transfer method for creating nearly free-standing metal electrodes on the SiO2/Si substrate, which can be easily transferred onto 2D semiconductors to form van der Waals (vdW) contacts. In this method, polymethyl methacrylate (PMMA) serves both as an electron resist for electrode patterning and as a sacrificial layer. Contacted with our transferred electrodes, MoS₂ exhibits tunable Schottky barrier heights and a transition from n-type dominated to ambipolar conduction with increasing metal work functions, while InSe shows pronounced ambipolarity. Additionally, using α-In2Se3 as an example, we demonstrate that our transferred electrodes enhance resistance switching in ferroelectric memristors. Finally, the universality of our method is evidenced by the successful transfer of various metals with different adhesion forces and complex patterns.

Editors’ Choice—The Butler-Volmer Equation Revisited: Effect of Metal Work Function on Electron Transfer Kinetics

We revisit the classical derivation of the Butler-Volmer equation to include the effect of the electrode metal. If the metal is replaced by one with a different work function, keeping other conditions in the electrode constant, the chemical potential of electrons μ e and the Galvani potential φ change in a complementary manner. Changes in μ e and φ each impact the free energies of activation of the forward and backward electron transfer reactions, so we modify the classical expressions which relate them to applied voltage E by including also the effect of μ e . Inserting these expressions in an Eyring-Polyani or Arrhenius type equation in the traditional way, we obtain a modified Butler-Volmer equation which expresses current density as a function of both E and Δ μ e . The exchange current density j 0 appears as an exponential function of Δ μ e . For the work function Φ of the metal, the approximation Δ μ e ≈ − F Δ Φ yields a linear relationship between ln j 0 and Φ . The linear increase in ln j 0 with Φ has long been reported. We show two experimental examples: the aqueous Fe2+/Fe3+ couple with positive slope and the hydrogen evolution reaction (HER) with parallel lines for the d and sp metals, both with positive slopes.

Electrochemical production of ammonia: Nitrate reduction over novel Cu-Ni-Al metallic glass nanoparticles used as highly active and durable catalyst

It is a great challenge to design and synthesize catalysts that can regulate both adsorption and desorption processes for electrocatalytic nitrate reduction to ammonia (NRA). Herein, amorphous Cu-Ni-Al nanometallic glasses (NG) were synthesized using a facile thermal evaporation coupled Joule heating method. The Cu50Ni25Al25-NG exhibits remarkable Faradaic efficiency (98.81 %) and NH3 yield-rate (211.14 μmol h−1cm−2) at an outstanding positive potential of −0.15 V vs. RHE. Aluminum atoms of low work-function when intercalated at different positions in Cu50Ni25Al25-NG enhance both adsorption and desorption processes during NRA. The oscillatory properties of surface potential detected by Kelvin-probe force microscopy demonstrate the diversity of active sites on Cu50Ni25Al25-NG. Two potential-regulated reaction mechanisms in NRA on the surface of Cu50Ni25Al25-NG were proposed using in-situ electrochemical Raman spectra. This work provides a new method for the preparation of multi-element NG enriched with low work-function metals and a new idea for the synthesis of synergistic catalytic-sites for NRAs.

Efficiency limit for diamond metal/intrinsic/p-type Schottky barrier-based betavoltaic cells

Diamond materials hold great potentials with favorable characteristics for betavoltaic cells, thanks to their simple structure, high conversion efficiency, and radiation robustness. However, to explore its efficiency limit is greatly hindered by the material growth, doping techniques, and device design as well. In this work, a device model based on a diamond metal/intrinsic/p-type (MIP) Schottky barrier architect is analyzed for an accurate prediction of the efficiency limit for the betavoltaic cell based on such a structure. The study takes various factors of significance into account on the betavoltaic cell device characteristics, including the radiation source, thickness and doping concentration of the intrinsic layer, metal work function, as well as the metal/diamond interface traps and traps in the bulk. The current–voltage characteristics and fundamental parameters of the betavoltaic cells are thoroughly analyzed. According to our results, an open-circuit voltage of 2.04 V, a short-circuit current density of 87 nA·cm−2, and a fill factor of 0.9 for the diamond MIP betavoltaic cell can be achieved, which give a maximum energy conversion efficiency of 10.7%, at optimal conditions using 50 nm thick Al metal as the contact layer, 9 μm thick and 1 × 1014 cm−3-doping intrinsic layer, and 10 μm thick and 2 × 1017 cm−3-doping p-layer under a 2 μm 63Ni irradiation. This work also discusses the impact of the interface/bulk traps on the barrier heights of practical Schottky diodes and the device's performance as well.

Performance analysis and optimization of SnSe thin-film solar cell with Cu2O HTL through a combination of SCAPS-1D and machine learning approaches

Tin selenide (SnSe) is an auspicious light-harvesting material in photovoltaic (PV) technology due to its larger absorption coefficients and earth-abundance nature. However, because of the potential difficulty of defect-free fabrication, and non-optimized electron transport layer (ETL) and hole transport layer (HTL) alignment, it could no longer achieve its realistic objectives. Therefore, designing a suitable SnSe-based PV device with an appropriate ETL and HTL is crucial to achieving optimum performance. In this research, we proposed a novel heterojunction thin-film solar cell (TFSC) configuration of Ni/Cu2O/SnSe/WS2/FTO/Al and simulated its PV performance metrics using SCAPS-1D solar cell simulation software. This research additionally provided a comparative performance analysis of the SnSe TFSC with numerous ETLs and HTLs. It is evident that the suggested TFSC with WS2 ETL and Cu2O HTL creates appropriate band alignment with the SnSe light harvesting layer, which reduces charge recombination at both the ETL/absorber and absorber/HTL interfaces. Here, the impact of absorber layer thickness, doping concentration, bulk defect density, and defect density at the ETL/absorber and absorber/HTL interfaces is investigated. Besides, the impact of radiative recombination, back contact metal work function, and working temperature are carefully examined. After optimization of all the material properties, a maximum efficiency of 29.31 % with open circuit voltage (Voc) of 0.89 V, short circuit current density (Jsc) of 38.23 mA/cm2, and fill-factor (FF) of 86.30 % were attained for the SnSe-based proposed structure. Furthermore, a supervised linear regression machine learning algorithm is employed to investigate how the behavior of the material attributes affects the solar cell's designed PV performance. Overall, our findings can be helpful to experimentalists to fabricate inexpensive, highly efficient, and Cd-free SnSe-based heterostructure solar cells in the near future.

Low turn-on voltage AlGaN/GaN Schottky barrier diode with a low work function anode and high work function field plate

AlGaN/GaN Schottky barrier diodes (SBDs) with a low work function W anode and a high work function Ni field plate on sapphire substrates are investigated in this Letter. The low work function metal W leads to the low turn-on voltage, while the high work function metal Ni maintains the leakage current and increases the breakdown voltage. An ultralow turn-on voltage of 0.23 V determined by the positive fixed charge at the AlGaN/Si3N4 interface is achieved in this W/Ni SBD. More importantly, benefitting from the dual-metal anode/field plate structure, the on-resistance decreases from 7.99 to 5.53 Ω mm, and the breakdown voltage increases from 493 to 1219 V. In addition, the turn-on voltage decreases less than 57%, and the on-resistance increases less than 186% at a high temperature up to 120 °C. The W/Ni SBD with a cathode–anode length of 18 μm and a field plate length of 4 μm shows a low turn-on voltage of 0.23 V, a low on-resistance of 5.53 Ω mm, a leakage current of 0.65 mA/mm, and a high breakdown voltage of 1.21 kV, indicating a great potential for power electronic applications.

Simulation study of cadmium-free CIGS solar cell for efficiency enhancement by minimizing recombination losses through back surface field mechanism

Thin-film photovoltaic cells provide benefits over conventional first-generation technology, including lighter weight, greater flexibility, and lower power generation costs. Chalcogenide solar cells offer good efficiency and technological maturity among thin-film technology. In this work, a solar cell device structure, Al/FTO/SnS2/CIGS/CuO/Ni, is examined using SCAPS-1D. Further, by incorporating the back surface field (BSF) layer, the conversion efficiency increased from 18.93 % to 29.88 %, followed by VOC of 0.96 V, JSC of 37.07 mA cm−2, and FF of 83.71 %. This increment in device performance is owing to the lowering back surface recombination velocity and the additional hole tunnelling activity offered by the BSF layer by forming a quasi-ohmic contact, i.e. metal-semiconductor contact with negligible junction resistance relative to the total resistance of the device. Throughout this research work, the authors studied several factors such as surface recombination velocity, temperature impact, front and back contact metal work functions, parasitic resistance impact, gallium proportion, and doping density impact on CIGS solar cells. The work also included a calibration with experimental data from published sources to validate the simulation results.This paper presents a new approach for producing high-efficiency, eco-friendly CIGS solar cells with CuO back surface field mechanism.

Atom layer deposited TiO2 electron transport layer for silicon heterojunction solar cells to achieve high performance

Silicon/compound heterojunction (SCH) solar cells based on p-type and n-type c-Si wafers using atom layer deposition-TiO2 and low work function metal as the electron transport layer and rear electrode are fabricated. Efficiencies of 20.6 % and 21.6 % are achieved on p-type and n-type silicon solar cells, respectively. High Voc exceeding 700 mV have been realized on both kinds of Si wafers. Special attention has been paid to the SCH solar cells based on p-type c-Si wafers in which the TiO2 electron transport layer serves as the emitter. Carrier transport mechanisms and junction characteristics of the SCH solar cells are analyzed based on dark J-V measurement. The formation of a strong inversion layer at the Si surface region is determined, which implies the high Voc potential of the SCH solar cells based on p-type Si. An optical loss analysis is performed along with a possible solution to further improve the Jsc. The feasibility of TiO2 applied as an efficient electron transport layer (emitter) in p-type SCH solar cells with high performance has been showed.

Improving the precision of work-function calculations within plane-wave density functional theory

Abstract Work function is a fundamental property of metals and is related to many surface-related phenomena of metals. Theoretically, it can be calculated with a metal slab supercell in density functional theory (DFT) calculations. In this paper, we discuss how the commensurability of atomic structure with the underlying fast Fourier transform (FFT) grid affects the accuracy of work function obtained from plane-wave pseudopotential DFT calculations. We show that the macroscopic average potential, which is an important property in work function calculations under the ‘bulk reference’ method, is more numerically stable when it is calculated with commensurate FFT grids than with incommensurate FFT grids. Due to the stability of the macroscopic average potential, work function calculated with commensurate FFT grids shows better convergence with respect to basis set size, vacuum length and slab thickness of a slab supercell. After we control the FFT grid commensurability issue in our work function calculations, we obtain well-converged work functions for Al, Pd, Au and Pt of (100), (110) and (111) surface orientations. For all the metals considered, the ordering of our calculated work functions of the three surface orientations agrees with experiment. Our findings reveal the importance of the FFT grid commensurability issue, which is usually neglected in practice, in obtaining accurate metal work functions, and are also meaningful to other DFT calculations which can be affected by the FFT grid commensurability issue.

Effect of Metal Work Function on Electron Transfer Kinetics in Electrochemical Reactions

The longstanding problem of explaining the observed dependence of the kinetic rates of electrochemical reactions on the work function of the electrode material (metal) is revisited, based on a recent paper.1 It was proposed that this dependence could be explained in terms of the effect of the work function of the metal on the free energies of activation of the forward and backward electron transfer reactions. In this presentation, we will explore details of the proposed mechanism.In essence, the mechanism is based on the effect of work function on the Galvani potential of the metal at any given applied potential. Even though the total electron energy (Fermi level) of an electron in the electrode must be the same, regardless of the metal, when it is at equilibrium with a given electrolyte, the manner in which that energy is partitioned between the effect of work function and the effect of potential is significantly different for different electrode materials. A higher work function leads to more stabilization of an electron in the metal (lower free energy) and, since the total free energy must remain the same, this lower free energy due to work function must be compensated by a more negative Galvani potential.The classical analysis of the effect of a more negative potential is based on the theory that a change in potential has a greater effect on the initial (reactant) free energy than it does on the free energy of the transition state. Consequently, the activation energy of the forward (cathodic) reaction is decreased by some fraction α of the corresponding increase in electron energy in the metal. This type of analysis is generally used to quantify the effect of changes in applied voltage and derive current-voltage relationships. In this paper we extend the analysis to take account of changes in the (Galvani) potential ϕm of the metal due to changes in work function Φm.It is reasonable to assume that a change in ϕm will have a similar effect whether it occurs due to a change in applied voltage or due to a change in the work function of the metal. This implies that an increase in work function with a corresponding negative shift in Galvani potential can lead to a lowering of activation energy and so to faster kinetics. However, we must also consider a possible change in activation energy arising from the decreased electron energy (increased stabilization) due to higher work function. If this caused a change in activation energy it would be expected to be in the opposite direction to the change due to Galvani potential, since it would be expected to lower the initial free energy by a greater amount than that of the transition state.The presentation will consider in detail the interplay of these effects and the consequent implications for modelling electrode kinetics. K. S. R. Dadallagei, D. L. Parr IV, J. R. Coduto, A. Lazicki, S. DeBie, C. D. Haas, and J. Leddy, J. Electrochem. Soc. 170, 086508 (2023)

Characterization and Control of Carbon Nanotube Doping

Carbon nanotube FETs show great promise for beyond-Si and monolithic 3D electronics, however there are still fundamental questions to explore. In particular, controlled N- and P- doping is a fundamental process module which can be used to engineer semiconductor resistance in un-gated regions such as the contact or extension, as well as optimize band-to-band tunneling leakage [1-4]. To-date both N- and P- doping has been demonstrated for CNT, but the optimal strategies for doping control and carrier density quantification have not been determined. In this work, we present a study of N- and P- doping using solid-state dopants and doping control strategy using a dielectric barrier of tunable thickness. A TCAD evaluation reveals the tradeoffs between carrier density and mobility for increasing dielectric barrier thickness, and reveals the critical role of dielectric constant in optimizing performance of spacer doping [5]. Multiple characterization approaches under evaluation help to correlate doping strength to experimentally measurable quantities with insight into the doping mechanisms. Finally, we will summarize potential approaches for improving doping control and quantification, and progress towards integration of the doping in highly-scaled high-performance carbon nanotube FETs [6].[1] Z. Zhang, et al., “Complementary carbon nanotube metal-oxide-semiconductor field-effect transistors with localized solid-state extension doping,” Nature Electronics, 2023.[2] Q. Lin, et al., “Band-to-band Tunneling Leakage Current Characterization and Projection in Carbon Nanotube Transistors,” ACS Nano, 2023.[3] G. Zeevi, et al., “PN Junction and band to band tunneling in carbon nanotube transistors at room temperature,” Nanotechnology, 2021.[4] L. Liyanage, et al., “VLSI-compatible carbon nanotube doping technique with low work-function metal oxides,” Nano Letters, 2014.[5] C. Gilardi et al., “Barrier Booster for Remote Extension Doping and its DTCO for 1D & 2D FETs”, IEDM 2023[6] S.Li, et al., “High-performance and low parasitic capacitance CNT MOSFET: 1.2 mA/μm at VDS of 0.75 V by self-aligned doping in sub-20 nm spacer,” IEDM 2023.

Atomic and electronic properties of the metal/diamond (100) interfaces by first-principles calculations

Diamond-based electronic devices have gained much attention owing to their excellent electronic properties, where the metal/diamond contact interface is an important component. Since SBH is one of the key factors influencing the electrical characteristics of the metal/diamond contacts, it is critical to explain the mechanisms affecting SBHs. Herein, systematic first-principles calculations are carried out to investigate the impact of termination on the SBHs. The results show a direct correlation between the metal work function and the p-type SBHs at both interfaces. The SBH is reduced by 0.03 eV ∼ 0.54 eV at the H-diamond (100) surface. The Fermi pinning effect is greatly reduced for H-diamond (100), with a higher Fermi pinning factor S=0.42, compared to S=0.29 for non-terminated diamond (100). The computed results are well consistent with previous experimental and theoretical findings. We have achieved a systematic understanding of the mechanisms affecting the interfacial SBH, with effective and controllable regulation of SBH partially realized. These findings provide valuable insights into the strategic choice of surface engineering for contact metal and diamond electronics.

Comprehensive investigation of material properties and operational parameters for enhancing performance and stability of FASnI3-based perovskite solar cells

Recent advancements in the efficiency of lead-based halide perovskite solar cells (PSCs), exceeding 25%, have raised concerns about their toxicity and suitability for mass commercialization. As a result, tin-based PSCs have emerged as attractive alternatives. Among diverse types of tin-based PSCs, organic–inorganic metal halide materials, particularly FASnI3 stands out for high efficiency, remarkable stability, low-cost, and straightforward solution-based fabrication process. In this work, we modelled the performance of FASnI3 PSCs with four different hole transporting materials (Spiro-OMeTAD, Cu2O, CuI, and CuSCN) using SCAPS-1D program. Compared to the initial structure of Ag/Spiro-OMeTAD/FASnI3/TiO2/FTO, analysis on current–voltage and quantum efficiency characteristics identified Cu2O as an ideal hole transport material. Optimizing device output involved exploring the thickness of the FASnI3 layer, defect density states, light reflection/transmission at the back and front metal contacts, effects of metal work function, and operational temperature. Maximum performance and high stability have been achieved, where an open-circuit voltage of 1.16 V, and a high short-circuit current density of 31.70 mA/cm2 were obtained. Further study on charge carriers capture cross-section demonstrated a PCE of 32.47% and FF of 88.53% at a selected capture cross-section of electrons and holes of 1022 cm2. This work aims to guide researchers for building and manufacturing perovskite solar cells that are more stable with moderate thickness, more effective, and economically feasible.

The study on influence factors of contact properties of metal-MoS2 interfaces

The metal and two-dimension (2D) semiconductor contact interfaces have a more considerable contact resistance hindering carrier injection, which makes the performance of 2D semiconductor devices less than the theory. The contact properties of Ni, Au, and Mo with MoS2 are simulated by the first-principles method. The interface dipole caused by the interface charge redistribution changes the work function difference at the metal-MoS2 interface, so the interface charge redistribution is one of the important factors for correctly evaluating the contact properties. Due to the metal-induced gap states (MIGS) at metal-monolayer (ML) MoS2 interfaces, the Fermi level is strongly pinned to fixed energy, and the Schottky barrier height (SBH) cannot be regulated efficiently by the metal work function. Although the work function of Au is bigger than Ni, the Fermi level of Au is pinned at a higher position. In the meantime, the bandgap of MoS2 narrows and metallization occurs due to the larger MIGS. In the Mo-MoS2 interface, the Fermi level is pinned near the conduction band minimum of MoS2. The contact resistances (Rc) of the three structures are tested by the Circular Transfer Length Method (CTLM), which is consistent with the prediction of the simulation. The Mo-MoS2 has the smallest Rc. The results indicate that contact resistance of 2D semiconductors cannot be simply predicted by soled work functions or Fermi level pinning, but is determined by several factors.