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Phase‐change random‐access memory (PCRAM) devices suffer from pronounced resistance drift originating from considerable structural relaxation of phase‐change materials (PCMs), which hinders current developments of high‐capacity memory and high‐parallelism computing that both need reliable multibit programming. This work realizes that compositional simplification and geometrical miniaturization of traditional GeSbTe‐like PCMs are feasible routes to suppress relaxation. While to date, the aging mechanisms of the simplest PCM, Sb, at nanoscale, have not yet been unveiled. Here, this work demonstrates that in an optimal thickness of only 4 nm, the thin Sb film can enable a precise multilevel programming with ultralow resistance drift coefficients, in a regime of ≈10−4–10−3. This advancement is mainly owed to the slightly changed Peierls distortion in Sb and the less‐distorted octahedral‐like atomic configurations across the Sb/SiO2 interfaces. This work highlights a new indispensable approach, interfacial regulation of nanoscale PCMs, for pursuing ultimately reliable resistance control in aggressively‐miniaturized PCRAM devices, to boost the storage and computing efficiencies substantially. [ABSTRACT FROM AUTHOR]

Phase change memory has been considered as the next generation in non-volatile electronic data storage. The property modulation of such materials by the doping of rare-earth elements has drawn a lot of attention, which motivates us to search for the optimal dopants and reveal the underlying mechanisms. Here, we investigate the role of Gd as a dopant in Ge2Sb2Te5, which exhibits higher crystalline resistance and better thermal stability and antioxidant capacity than the undoped counterpart. Moreover, Gd dopants suppress both the processes of phase transition and grain growth. The crystalline structure remains unchanged with Gd dopants and vacancies are randomly distributed. Furthermore, the bonding mechanism was theoretically investigated. In the amorphous state, Gd atoms modify the local structures around Ge, Sb, and Te atoms. The large coordination number of Gd and the "Gd–Te distorted pentagonal bipyramidal-like" structure can be attributed to the good thermal stability. These microscopic findings figure out some of the key issues about the bonding mechanism, electrical properties, and crystallization behaviors of Gd doped phase change memory materials, which could be useful for storage devices. [ABSTRACT FROM AUTHOR]

One central task of developing nonvolatile phase change memory (PCM) is to improve its scalability for high‐density data integration. In this work, by first‐principles molecular dynamics, to date the thinnest PCM material possible (0.8 nm), namely, a monolayer Sb2Te3, is proposed. Importantly, its SET (crystallization) process is a fast one‐step transition from amorphous to hexagonal phase without the usual intermediate cubic phase. An increased spatial localization of electrons due to geometrical confinement is found to be beneficial for keeping the data nonvolatile in the amorphous phase at the 2D limit. The substrate and superstrate can be utilized to control the phase change behavior: e.g., with passivated SiO2 (001) surfaces or hexagonal Boron Nitride, the monolayer Sb2Te3 can reach SET recrystallization in 0.54 ns or even as fast as 0.12 ns, but with unpassivated SiO2 (001), this would not be possible. Besides, working with small volume PCM materials is also a natural way to lower power consumption. Therefore, the proposed PCM working process at the 2D limit will be an important potential strategy of scaling the current PCM materials for ultrahigh‐density data storage. [ABSTRACT FROM AUTHOR]

One central task of developing nonvolatile phase change memory (PCM) is to improve its scalability for high‐density data integration. In this work, by first‐principles molecular dynamics, to date the thinnest PCM material possible (0.8 nm), namely, a monolayer Sb2Te3, is proposed. Importantly, its SET (crystallization) process is a fast one‐step transition from amorphous to hexagonal phase without the usual intermediate cubic phase. An increased spatial localization of electrons due to geometrical confinement is found to be beneficial for keeping the data nonvolatile in the amorphous phase at the 2D limit. The substrate and superstrate can be utilized to control the phase change behavior: e.g., with passivated SiO2 (001) surfaces or hexagonal Boron Nitride, the monolayer Sb2Te3 can reach SET recrystallization in 0.54 ns or even as fast as 0.12 ns, but with unpassivated SiO2 (001), this would not be possible. Besides, working with small volume PCM materials is also a natural way to lower power consumption. Therefore, the proposed PCM working process at the 2D limit will be an important potential strategy of scaling the current PCM materials for ultrahigh‐density data storage. [ABSTRACT FROM AUTHOR]

Phase change memory (PCM) is an emerging non‐volatile data storage technology concerned by the semiconductor industry. To improve the performances, previous efforts have mainly focused on partially replacing or doping elements in the flagship Ge‐Sb‐Te (GST) alloy based on experimental "trial‐and‐error" methods. Here, the current largest scale PCM materials searching is reported, starting with 124 515 candidate materials, using a rational high‐throughput screening strategy consisting of criteria related to PCM characteristics. In the results, there are 158 candidates screened for PCM materials, of which ≈68% are not employed. By further analyses, including cohesive energy, bond angle analyses, and Born effective charge, there are 52 materials with properties similar to the GST system, including Ge2Bi2Te5, GeAs4Te7, GeAs2Te4, so on and other candidates that have not been reported, such as TlBiTe2, TlSbTe2, CdPb3Se4, etc. Compared with GST, materials with close cohesive energy include AgBiTe2, TlSbTe2, As2Te3, TlBiTe2, etc., indicating possible low power consumption. Through further melt‐quenching molecular dynamic calculation and structural/electronic analyses, Ge2Bi2Te5, CdPb3Se4, MnBi2Te4, and TlBiTe2 are found suitable for optical/electrical PCM applications, which further verifies the effectiveness of this strategy. The present study will accelerate the exploration and development of advanced PCM materials for current and future big‐data applications. [ABSTRACT FROM AUTHOR]

Ge–Sb–Te superlattice (GST-SL) is a newly emerging electronic material for nonvolatile phase-change memory with ultralow energy cost. However, its switching mechanism is still unclear with intensive debates. In this work, by first-principles calculations and an electron counting model study, we study the possible mechanism of phase change and the accompanying property transition of GST-SL. GST-SL are separated into individual layers by van der Waals gaps. We demonstrate that both the global chemical stoichiometry of the material and the local chemical stoichiometry of individual layer block are required to have an insulating band gap according to an electron counting model analysis. The electrical property can be adjusted by changing the local stoichiometry, such as producing defects around van der Waals gaps. Inspired by a previous experiment, we propose that a stacking-fault motion can spontaneously alter the band gap and results in a metal–insulator transition. This transition may provide a significant change of carrier concentration and indicate an ultralow energy-consumption process with a low energy barrier. The present investigations reveal a picture of electrical transition in GST-SL and may guide us to improve its device performances. [ABSTRACT FROM PUBLISHER]

[GeTe] m -[Sb 2 Te 3 ] n superlattice (GST-SL) is a promising material candidate to solve the critical problem of high-power consumption for phase-change memory technology. However, the switching mechanism is still under strong debate during the last decade. A key controversial question is that whether melting in GST-SL is possible. In this work, a large-scale machine learning interatomic potential (MLIP) molecular dynamics (MD) simulation with a one-order-of-magnitude larger atom number than that of conventional density functional theory (DFT) MD captures a unique partial melting behavior in GST-SL, where a sparse-nucleation-and-growth governed melting behavior is triggered by the flipping of atoms into van der Waals (vdW) gaps and forming cation-in-vdW-gap (CiV) defect as starting point, and then is slowly developed via propagating liquid-crystalline interfaces. In great contrast, the traditional melting of rock salt (RS)-GST occurs very fast due to instant homogeneous nucleation from high-density intrinsic vacancies distributed randomly in its cubic lattice. Therefore, the melting regions in GST-SL can be spatially localized in form of partial melting and are readily controlled. Moreover, the atomic distribution after melting in GST-SL is more chemical ordering than that in RS-GST. By the large-scale MLIP-MD, the present study provides a critical atomic insight into GST-SL phase-change behaviors that conventional DFT-MDs hardly achieve. This partial-melting nature in GST-SL helps explain the long-term-confused working principle of GST-SL-based phase-change memory, which will accelerate its application in the big-data era. [Display omitted] [ABSTRACT FROM AUTHOR]

One central task of developing nonvolatile phase change memory (PCM) is to improve its scalability for high‐density data integration. In this work, by first‐principles molecular dynamics, to date the thinnest PCM material possible (0.8 nm), namely, a monolayer Sb2Te3, is proposed. Importantly, its SET (crystallization) process is a fast one‐step transition from amorphous to hexagonal phase without the usual intermediate cubic phase. An increased spatial localization of electrons due to geometrical confinement is found to be beneficial for keeping the data nonvolatile in the amorphous phase at the 2D limit. The substrate and superstrate can be utilized to control the phase change behavior: e.g., with passivated SiO2 (001) surfaces or hexagonal Boron Nitride, the monolayer Sb2Te3 can reach SET recrystallization in 0.54 ns or even as fast as 0.12 ns, but with unpassivated SiO2 (001), this would not be possible. Besides, working with small volume PCM materials is also a natural way to lower power consumption. Therefore, the proposed PCM working process at the 2D limit will be an important potential strategy of scaling the current PCM materials for ultrahigh‐density data storage. [ABSTRACT FROM AUTHOR]

One central task of developing nonvolatile phase change memory (PCM) is to improve its scalability for high‐density data integration. In this work, by first‐principles molecular dynamics, to date the thinnest PCM material possible (0.8 nm), namely, a monolayer Sb2Te3, is proposed. Importantly, its SET (crystallization) process is a fast one‐step transition from amorphous to hexagonal phase without the usual intermediate cubic phase. An increased spatial localization of electrons due to geometrical confinement is found to be beneficial for keeping the data nonvolatile in the amorphous phase at the 2D limit. The substrate and superstrate can be utilized to control the phase change behavior: e.g., with passivated SiO2 (001) surfaces or hexagonal Boron Nitride, the monolayer Sb2Te3 can reach SET recrystallization in 0.54 ns or even as fast as 0.12 ns, but with unpassivated SiO2 (001), this would not be possible. Besides, working with small volume PCM materials is also a natural way to lower power consumption. Therefore, the proposed PCM working process at the 2D limit will be an important potential strategy of scaling the current PCM materials for ultrahigh‐density data storage. [ABSTRACT FROM AUTHOR]

Phase-change memory (PCM) material is the promising material system for nonvolatile-memory technology. Performance optimization of PCM device urgently requires the deeper clarification of its material “Gene”. In this study, through first-principles calculations, p -orbital-aligned atom chains are identified to play important roles in governing optoelectronic reflectivity in amorphous Ge 2 Sb 2 Te 5 . These atom chains make the electronic state of the amorphous Ge 2 Sb 2 Te 5 hold strong electron-polarized components, thereby governing the optical property. The present study offers a new understanding of “Gene” for PCM materials which benefit the material design and the performance improvement of PCM devices. [ABSTRACT FROM AUTHOR]

GeSbTe alloys have the ability of rapidly transforming between amorphous and crystalline phases. Therefore, they can be used in the non-volatile phase change memory. Recently, a vacancy-ordered cubic Ge 2 Sb 2 Te 5 ( VOC GST) phase change material where the vacancies are highly ordered in the (111) plane, has been experimentally demonstrated by STEM. However, studies are mainly on the structural characterization, rather than on the phase change behavior and possible applications of the VOC GST. Here, using first-principles molecular dynamic simulations, we study the melt-quenched amorphization process and its possible applications. We find that the VOC GST exhibits a quasi-two-dimensional amorphization process that is triggered by the diffusion of Ge atoms but not others. A partial amorphous ( P-amor ) phase is obtained, which can act as an intermediate state between the pure amorphous and pure crystalline phases for possible ternary-state data storage. [ABSTRACT FROM AUTHOR]

Ge 1 Cu 2 Te 3 is an important candidate for high-temperature phase change memory due to the fine amorphous stability. Yet, the basic bonding chemistry for its high-temperature application is still not completely clear. In this work, a new bonding mechanism for its amorphous and crystalline phases is proposed and demonstrated by first-principles calculations. Compared to the tetrahedral environment distributed evenly in crystalline form, Cu atoms in the amorphous state tend to be accumulated as trigonal clusters. For the crystalline phase, a bonding configuration of nonequivalent sp 3 hybridization with Te lone-pair electrons is proposed without Cu d electron participation. In the amorphous phase, however, a significant bonding reconfiguration of Cu d electrons occurs due to the isolation of the Te lone-pair electrons. Therefore, the notable contrast in the Cu atomic and electronic structures between the crystalline and amorphous phases results in an obvious phase transition barrier for high-temperature storage. The mechanism presented in this study serves as a reference for other transition-metal alloyed phase-change materials. [ABSTRACT FROM AUTHOR]