In-plane ferroelectric tunnel junctions based on 2D α-In2Se3/semiconductor heterostructures

doi:10.21203/rs.3.rs-1653514/v1

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In-plane ferroelectric tunnel junctions based on 2D α-In₂Se₃/semiconductor heterostructures

https://doi.org/10.21203/rs.3.rs-1653514/v1

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published 13 Jan, 2023

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Ferroelectric tunnel junctions (FTJs) have been extensively studied due to their great potential in the application of high-density and non-volatile memories. Recently, α-In₂Se₃ was found to exhibit robust in-plane and out-of-plane ferroelectric polarizations at a monolayer thickness, which is ideal to serve as a ferroelectric component in miniaturized ferroelectric devices. In this work, we design two-dimensional van der Waals heterostructures composed of an α-In₂Se₃ ferroelectric and a hexagonal IV-VI semiconductor (SnTe and PbSe) and propose an in-plane FTJ based on these heterostructures. Our first-principles calculations show that the designed heterostructures exhibit a pronounced band tuning property, where ferroelectric polarization reversal leads to transition between insulating and metallic states. We demonstrate that the in-plane FTJ exhibits two distinct transport regimes, tunneling and metallic, for the OFF and ON states, respectively, leading to a giant tunneling electroresistance effect with the ON/OFF ratio exceeding 5 ´ 10³. Our results offer a promising approach for the high-density ferroelectric memory based on the 2D In₂Se₃/semiconductor heterostructures and ferroelectric tunnel junctions.

In-plane ferroelectric tunnel junction

α-In2Se3

vdW heterostructure

first principles

tunneling electroresistance effect

Ferroelectric materials are ideal for information storage applications due to their spontaneous polarization which can be switched under the electric field. Driving by the demands of device miniaturization and non-volatility, a ferroelectric tunnel junction (FTJ) has been proposed and considered as one of the most promising memory types, as compared with the current commercial dynamic random-access memories (DRAMs)^{1, 2, 3, 4}. The typical FTJ is composed of two different electrodes separated by an ultrathin ferroelectric barrier layer^{5, 6, 7, 8}. Since the two interfaces of the FTJs are asymmetric, the reversal of ferroelectric polarization leads to the variation of the height and/or width of the electron tunneling potential barrier, resulting in two distinct resistance states. This phenomenon is known as the tunneling electroresistance (TER) effect^{9, 10, 11}. However, ferroelectricity of most perovskite ferroelectric films often deteriorate at the nanoscale due to the well-known size effect¹². Making the miniaturization of the memory devices challenging.

In recent years, ferroelectricity was found in a few two-dimensional (2D) van der Waals (vdW) materials, such as CuInP₂S₆^{13, 14}, WTe₂^{15, 16}, and In₂Se₃^{17, 18}. 2D vdW ferroelectrics are appealing due to their uniform atomic thickness, absence of dangling bonds, and the ability to be integrated with other vdW materials which allows for useful functionalities. For example, in combination with conducting 2D materials, these 2D vdW ferroelectric materials can be used as ultrathin barriers in FTJs. Here we focus on α-In₂Se₃ which exhibits robust ferroelectricity even at a monolayer thickness and possesses intrinsically coupled out-of-plane (OOP) and in-plane (IP) ferroelectric polarizations^{19, 20}. Its sizable ferroelectric polarization and a moderate polarization switching energy barrier make α-In₂Se₃ suitable for the memory device fabricating, especially for the FTJs²¹.

Since the discovery of ferroelectricity in 2D α-In₂Se₃, plenty of experimental and theoretical works have been devoted to exploring its application in non-volatile memories^{22, 23, 24, 25, 26, 27, 28}. Wan et al. demonstrated a ferroelectric field-effect transistor (FeFET) using ultrathin α-In₂Se₃ as a nonvolatile ferroelectric gate and graphene as a conducting channel, which were separated by an insulating hexagonal boron nitride (hBN) layer²⁹. Si et al. reported an asymmetric metal/α-In₂Se₃/Si crossbar ferroelectric semiconductor junction with an ON/OFF ratio > 10⁴ at room temperature³⁰. There have been also many theoretic works published focusing on the band alignments of 2D α-In₂Se₃ heterostructures as controlled by the OOP ferroelectric polarization of α-In₂Se₃, which leads to about 1.1 eV potential difference between its two surfaces^{31, 32, 33, 34, 35, 36, 37, 38}. Ferroelectric control of the band alignment is important for the design of FTJs and other types of memory devices. Wang et al. systemically summarized four categories of band alignment of ferroelectric α-In₂Se₃ and 2D semiconductor heterostructures and three categories of band alignment of ferroelectric α-In₂Se₃ and 2D metal heterostructures³².

A stronger polarization control of the band alignment in ferroelectric α-In₂Se₃ heterostructures and a simpler cell structure are still in focus for the memory application of 2D ferroelectrics. The recently proposed in-plane FTJs are especially interesting for the high-density information storage³⁹. Using this concept, Kang et al.^{40, 41, 42} explored in-plane 2D FTJs based on graphene/α-In₂Se₃ vdW heterostructures and Ding et al.⁴³ proposed a possibility of a antiferroelectric-like behavior of bilayer In₂X₃ (X = S, Se, Te) to enhance the FTJ performance.

In this letter, we explore vdW heterostructures which consist of an α-In₂Se₃ ferroelectric monolayer and hexagonal group IV-VI 2D semiconductor layers (SnTe and PbSe)^{44, 45}. Using first-principles density functional theory (DFT) calculations, we demonstrate a robust ferroelectric-controlled switching behavior between metallic and large band gap insulating states. Based on the coupled IP and OOP ferroelectricity of α-In₂Se₃ and the noticeable band tuning behavior of the designed vdW heterostructures, we propose a two-terminal in-plane 2D FTJ with a giant TER effect (ON/OFF ratio > 5 ⋅ 10³) and low ON state resistance. These results enrich the understanding of band tuning in α-In₂Se₃ ferroelectric heterostructures and indicate a great potential for the 2D or ultrathin ferroelectrics for application in electronic devices.

2D α-In₂Se₃/semiconductor vdW heterostructures

The α-In₂Se₃ ferroelectric heterostructures and their electronic properties are calculated based on DFT as implemented in the Vienna ab initio simulation package (VASP) code⁴⁶. The three-fold rotational symmetry of α-In₂Se₃ and considered 2D semiconductors (SnTe and PbSe) results in the same in-plane triangular cell shapes as shown in Fig. 1a-c. The optimized in-plane lattice constants of monolayers α-In₂Se₃, SnTe and PbSe (4.110, 4.172 and 4.096 Å, respectively) agree well with the existing results^{19, 44, 45, 47, 48}, leading to tolerable lattice mismatches of 1.4% (In₂Se₃/SnTe) and 0.05% (In₂Se₃/PbSe). Band gaps of monolayer α-In₂Se₃, SnTe and PbSe are calculated to be 0.78, 1.87 and 1.83 eV, respectively, which are also in accordance with the existing results^{19, 44, 45, 47, 48} in Supplementary Fig. 1.

Both terminations of SnTe with Sn or Te atoms at the interface with In₂Se₃ are considered in the heterostructures. The two terminations of SnTe in conjunction with two different OOP polarization directions of α-In₂Se₃ make four types of In₂Se₃/SnTe heterostructures as shown in Fig. 1d-g. Each heterostructure is stacked with the top layer atoms of SnTe directly under the top layer In atoms of In₂Se₃ based on the structure optimizations. The total energies of the four heterostructures as shown in Fig. 1d-g are calculated to be 156, 0, 180 and 149 meV per unit cell, respectively (the energy of the most stable heterostructure is set to be 0). These results indicate that the In₂Se₃/SnTe heterostructures with Sn-Se interfaces (Fig. 1d, e) have lower energy than those with Te-Se interfaces (Fig. 1f, g) due to the Coulomb interaction. The Sn-Se interface heterostructures with the P_↑ state (polarization of In₂Se₃ points away from SnTe) has 156 meV lower energy than the P_↓ state (polarization of In₂Se₃ points into SnTe). For the Te-Se interface heterostructures, the energy of the P_↑ state is only 31 meV lower than that of P_↓ state. The atomic structures of In₂Se₃/PbSe heterostructures are similar to those of In₂Se₃/SnTe heterostructures with the total energies calculated to be 123, 0, 146 and 147 meV per unit cell, respectively.

Next, we investigate the band alignment in the In₂Se₃/SnTe heterostructures. Figure 2a-d plot the calculated band structures of the four heterostructures shown in Fig. 1d-g. For the P_↓ state of the Sn-Se interface heterostructure, the valence band maximum (VBM) and the conduction band minimum (CBM) are contributed by SnTe and In₂Se₃, respectively, resulting an indirect band gap of 0.84 eV (Fig. 2a). If the polarization is reversed upward (P_↑), the heterostructure becomes metallic (Fig. 2b) with the VBM (mainly contributed by SnTe) 0.39 eV higher than the CBM (mainly contributed by In₂Se₃). This transition to the metallic state is caused by the ferroelectric polarization charge at the In₂Se₃/SnTe interface lifting the electrostatic potential energy of SnTe up and resulting in the electron charge transfer from the SnTe valence band to the In₂Se₃ conduction band. This fact is evident from the atomic layer-resolved density of states (LDOS) and charge transfer at the interface as illustrated in Supplementary Figs. 2 and 3.

The predicted transition between insulating and metallic states for the Sn-Se interface heterostructure driven by polarization reversal from the P_↓ to P_↑ state is consistent with the type II to type III band alignment transition as defined in ref.³². However, the band tuning effect in the present study is much more pronounced than those found in the similar 2D α-In₂Se₃/semiconductor heterostructures^{31, 32, 49}. The Te-Se interface heterostructure behaves differently. In this case, the P_↓ state exhibits an indirect band gap of 1.08 eV (Fig. 2c) with both VBM and CBM derived from the In₂Se₃ layer, whereas the P_↑ state reveals an indirect band gap of 0.28 eV (Fig. 2d) where the VBM and CBM are contributed by the SnTe and In₂Se₃, respectively. This transition is consistent with the type I to type II band alignment transition as defined in ref.³². The In₂Se₃/PbSe heterostructures show similar electronic properties to those of the In₂Se₃/SnTe heterostructures in Supplementary Fig. 4.

In-plane ferroelectric tunnel junctions

The significant polarization-induced band tuning effect and the resulting transition between insulating and metallic states, makes the α-In₂Se₃ ferroelectric heterostructures promising for application in memory and logical devices, such as ferroelectric field-effect transistors (FeFET) and FTJs. In this work, we design an IP FTJ based on the Sn-Se terminated interface In₂Se₃/SnTe heterostructure. The transport direction of the FTJ is set along the IP polarization direction of α-In₂Se₃ (see Fig. 1a, b), which allows the simultaneous switching of OOP and IP polarizations through the application of IP external electric field between the two electrodes. Figure 3 plots the atomic structures of the IP FTJs for the P_↓ and P_↑ states, respectively. The tunneling barrier in the FTJs consists of integer multiples (N) of the orthorhombic cells (denoted by the green rectangles in Fig. 1a and Fig. 3a) stacked along the transport direction. N is set to be ranging from 3 to 6. The lattice constant along the transport direction of each orthorhombic cell is 0.71 nm. Heavily electron-doped In₂Se₃/SnTe heterostructures ((In_0.5Sn_0.5)₂Se₃/(Sn_0.5Sb_0.5)Te) are used as electrodes in the FTJs. Their electronic structure is obtained using the virtual crystal approximation (VCA)⁵⁰ by mixing 50% Sn on the In site and 50% Sb on the Sn site(see Supplementary Fig. 5).

Next, we explore the electron transport in In₂Se₃/SnTe IP FTJs. The electron transmission is calculated within the general scattering formalism⁵¹ implemented in Quantum ESPRESSO^{46, 52}. Figure 4a shows the calculated transmission (T) as a function of electron energy (E) for the FTJs with N = 5. It is seen that, for the P_↓ state, the transmission drops significantly when the electron energy increases from E_F − 0.6 eV to E_F − 0.3 eV, and stays low until the energy increases up to about E_F + 0.2 eV (E_F stands for the Fermi energy). Then the transmission rises again as the energy keeps increasing. On the contrary, for the P_↑ state, the FTJ maintains a high transmission state under the considered electron energy range. The TER ratio (ON/OFF transmission ratio T_(P↑)/T_(P↓)) of the FTJ at E = E_F is estimated to be 9.4 ⋅ 10². For E = E_F − 0.3 eV, the ON/OFF ratio is found to be as large as 5.0 ⋅ 10⁴.

Then the barrier width dependence of the transports is studied by calculating the transmission of FTJs at E = E_F with the barrier layer width varying from 3 to 6 orthorhombic unit cells. It is seen from Fig. 4b, the transmission of the ON state (P_↑ state) is almost unchanged when the barrier width increases. This is because, in the P_↑ state, the heterostructure is metallic, allowing the FTJ behave as a conductor. On the contrary, for the OFF state (P_↓ state), the calculated transmission decays exponentially with increasing the barrier width, exhibiting a typical tunnelling behavior. As a result, the ON/OFF transmission ratios are calculated to be 5.9 ⋅ 10¹, 1.4 ⋅ 10², 9.4 ⋅ 10², and 5.2 ⋅ 10³ for the barrier layer width varying from 3 to 6 orthorhombic cells (Fig. 4b). We conclude, therefore, that the ferroelectric polarization induced TER effect of the designed In₂Se₃/SnTe IP FTJ can be enhanced exponentially by increasing the barrier width.

In order to understand the origin of the predicted transport behaviors, the electronic structures of the FTJ are analyzed. First, the layer-resolved density of states (LDOS) along the width direction are calculated as plotted in Fig. 5. Each layer of Fig. 5 shows the total DOS projected on half an orthorhombic cell in the electrode and barrier regions for P_↓ (Fig. 5a) and P_↑ (Fig. 5b) states, respectively. As seen from Fig. 5a, the barrier layer exhibits an obvious band gap from about − 0.6 eV to 0.2 eV relative to E_F. This feature of the band structure well illustrates why the transmission of the P_↓ state decreases and increases at the energy of E_F − 0.6 eV and E_F + 0.2 eV, respectively, as shown in Fig. 4a. On the contrary, for the P_↑ state, as shown in Fig. 5b, there is no band gap across the barrier layer, leading to good conductivity under the entire considered energy range (see Fig. 4a). The band structure controlled tunneling and conducting properties of the barrier layer for the P_↓ and P_↑ states also explain the barrier width dependence of transport behaviors as shown in Fig. 4b.

To further clarify the transport mechanism of the designed IP FTJ, the partial charge densities in the real space are analyzed. Figure 6 visualizes the partial charge densities in the range of energies from E_F − 0.1 eV to E_F for P_↓ and P_↑ states, respectively. It is seen from Fig. 6a that, for the P_↓ state, the partial charge density at E_F only exists in the electrodes and a few atomic layers of the barrier near the interfaces, agreeing well with the LDOS of the FTJ at the Fermi energy in Fig. 5a. On the contrary, for the P_↑ state, as seen from Fig. 6b, there is abundant charge distributed within the barrier region, corresponding to the LDOS in Fig. 5b. From the spatial distribution, the partial charge density is mainly concentrated on the SnTe layer and the In₂Se₃/SnTe interface in the barrier region, which indicates electron transport along these channels under the external bias as in a conductor.

In conclusion, we have designed vdW heterostructures with α-In₂Se₃ ferroelectric and hexagonal group IV-VI 2D semiconductor layers (SnTe and PbSe). Based on systematic first-principles studies, we demonstrated that these heterostructures exhibit a pronounced ferroelectric polarization-controlled band tuning property, which is interesting for electronic device applications. We predicted that the In₂Se₃/SnTe heterostructure with Sn-Se interface termination can be switched from insulating with a large band gap to metallic, when the OOP ferroelectric polarization of α-In₂Se₃ is reversed from pointing into to away from 2D semiconductor layer. Driven by the significant band tuning effect and the coupled IP and OOP ferroelectric polarizations of the designed In₂Se₃/SnTe heterostructures, we proposed a two-terminal IP 2D FTJ. We predicted that the designed FTJ has two distinct electron transport mechanisms − tunnelling and metallic for the OFF and ON, respectively, resulting a giant TER effect with the ON/OFF ratio exceeding 5 ⋅ 10³. The predicted TER effect was shown to be exponentially amplified by increasing the barrier width of the FTJ. Our results may be useful for the design of 2D ferroelectric heterostructures and FTJ-based non-volatile memories. We hope therefore that they will stimulate experimental efforts to explore such kind of FTJs in practice and demonstrate the predicted properties.

Geometry optimization and electric structure calculations

Density functional theory (DFT) calculations using the projector augmented-wave (PAW) as implemented in VASP code⁴⁶ are preformed to optimize the monolayer 2D materials and heterostructures and study their electronic structures. The exchange-correlation effects are described by the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA PBE)⁵³. The plane-wave cutoff energy is set to be 500 eV. The 12 ´ 12 ´ 1 and 21 ´ 21 ´ 1 Monkhorst-Pack k-point meshes for the irreducible Brillouin zone sampling are used in the geometric optimization and subsequent seif-consistent calculation of the heterostructures. Vacuum layers thicker than 15 Å are set along the normal direction to avoid the interaction between the top and bottom surfaces. The van der Waals interactions are treated by using the DFT-D3 corrections⁵⁴. The in-plane lattice parameters and atomic positions are fully relaxed until the Hellmann-Feynman force on each atom is less than 0.005 eV/Å.

Electron transport calculations

The IP FTJs are constructed along the IP polarization direction based on the relaxed In₂Se₃/SnTe heterostructures with the electrodes treated by using the virtual crystal approximate (VCA)⁵⁰. The In site of In₂Se₃ is occupied by a mixed In_0.5Sn_0.5 pseudopotential and the Sn site of SnTe is occupied by mixed Sn_0.5Sb_0.5 pseudopotential, respectively, in the electrodes regions to simulate the n-type doped electrodes with the band structures shown in the following. The electron transmissions across the FTJ are calculated within the general scattering formalism⁵¹ as implemented in Quantum ESPRESSO⁵². The FTJs as shown in Fig. 3 and the (In_0.5Sn_0.5)₂Se₃/(Sn_0.5Sb_0.5)Te heterostructures are used as the scattering regions and semi-infinite leads, respectively. A uniform 50 × 10 k_||-mesh is used to sample the two-dimension Brillouin zone (2DBZ) in transmission calculation.

DATA AVAILABILITY

The data that support the findings of the work is in the manuscript’s main text and Supplementary Information. Additional data are available from the corresponding author upon reasonable request.

ACKNOWLEDGMENTS

The authors thank Dr. Lingling Tao for helpful discussions. This work was supported by the National Natural Science Foundation of China (Grant Nos. 12072307 and 12175191), the Outstanding Youth Science Foundation of Hunan Province, China (Grant No. 2021JJ20041) and the Research Foundation of Education Bureau of Hunan Province, China (Grant No. 21A0114). The atomic structures were plotted using VESTA software.

AUTHOR CONTRIBUTIONS

Q. Y. designed the research. Z. F. L. and Q. Y. performed the first-principles calculations and wrote the manuscript. All authors discussed results and reviewed the manuscript.

COMPETING INTERESTS

The authors declare no competing financial interest.

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In-plane ferroelectric tunnel junctions based on 2D α-In₂Se₃/semiconductor heterostructures

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Journal Publication

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In-plane ferroelectric tunnel junctions based on 2D α-In2Se3/semiconductor heterostructures

Status:

Journal Publication

Version 1

Abstract

Figures

Introduction

Results And Discussion

2D α-In2Se3/semiconductor vdW heterostructures

In-plane ferroelectric tunnel junctions

Methods

Declarations

References

Additional Declarations

Supplementary Files

Status:

Journal Publication

Version 1

In-plane ferroelectric tunnel junctions based on 2D α-In₂Se₃/semiconductor heterostructures

2D α-In₂Se₃/semiconductor vdW heterostructures