Ferroelectricity in wurtzite structure simple chalcogenide

Moriwake, Hiroki; Konishi, Ayako; Ogawa, T.; Fujimura, Kazuma; Fisher, Craig A. J.; Kuwabara, Akihide; Shiraishi, Takashi; Yasui, Shintaro; Itoh, Makoto

doi:10.1063/1.4884596

Cited by 59 publications

(48 citation statements)

References 22 publications

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“…If a system frequently switches between WZ and WZ’ (WZ’ is identical to WZ but with an opposite direction of the c ‐axis) through h‐BN as shown in Figure , the averaged positions of the ions are the h‐BN lattice site. This hypothetical transition is a new type of the ferroelectric–paraelectric phase transitions, and has been previously proposed by Moriwake et al In this letter, we investigate the thermally induced WZ→h‐BN transition in WZ crystals using MD simulations with a generic pair potential model. This model allows us to understand the behaviors and trends of the transition in different WZ crystals.…”

Section: Dft Calculations For 14 Selected Ab Compounds Together Withmentioning

confidence: 61%

“…Although the number of good candidate materials showing the WZ! h-BN transition is very limited according to our DFT calculations, there is also a high possibility to observe this new transition in systems under an anisotropic pressure [7,14,15,[36][37][38] or in the doped systems. [39,40] Future experimental works are required to prove this new type of ferroelectric-paraelectric phase transition in important WZ crystals under extreme conditions (i.e., high temperatures).…”

Section: Discussionmentioning

confidence: 96%

“…We carried out DFT calculations for 14 WZ crystals to assess the possibilities of the occurrence of the WZ→h‐BN transition and found that the transition should take place in WZ ZnO crystals. Although the number of good candidate materials showing the WZ→h‐BN transition is very limited according to our DFT calculations, there is also a high possibility to observe this new transition in systems under an anisotropic pressure or in the doped systems . Future experimental works are required to prove this new type of ferroelectric–paraelectric phase transition in important WZ crystals under extreme conditions (i.e., high temperatures).…”

Section: Dft Calculations For 14 Selected Ab Compounds Together Withmentioning

confidence: 95%

“…We chose this parameter set because it is coincidentally able to reproduce several physical properties of ZnO (see Table S2, Supporting Information). ZnO displays the h‐BN structure in 2D thin films, and it is one of the candidate materials that may undergo the WZ→h‐BN transition at high temperatures …”

Section: Dft Calculations For 14 Selected Ab Compounds Together Withmentioning

confidence: 99%

“…ZnO displays the h-BN structure in 2D thin films, [29] and it is one of the candidate materials that may undergo the WZ!h-BN transition at high temperatures. [14,15] Three physical quantities, u, c/a and the enthalpy H, were used as order parameters to quantify the WZ$h-BN transitions. The coordinate u showing the degree of buckling of the hexagonal layers is the most direct order parameter that indicates the occurrence of the WZ!h-BN transition.…”

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confidence: 99%

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Thermally Induced Wurtzite to h‐BN Structural Transition

Zhang

Fan

2018

Physica Rapid Research Ltrs

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Wurtzite (WZ) and hexagonal boron nitride (h‐BN) are closely related crystal structures, both of which belong to the hexagonal crystal family. However, the WZ structure is commonly found in binary compounds such as ZnO and CdS, whereas crystals having a h‐BN structure are very rare. In this study, a WZ→h‐BN structural transition is predicted to take place at high temperatures using molecular dynamic simulations with a generic pair potential model. This transition is entropically driven, whereby cations in crystal show extremely high mobility and are able to jump between nearby lattice sites when the temperature is higher than the critical point. Density function theory calculations for 14 AB compounds show that ZnO is the best candidate material that will undergo the WZ→h‐BN transition at high temperatures. This study predicts a new ferroelectric–paraelectric phase transition in WZ crystals that will change the materials’ physical properties such as piezoelectricity and pyroelectricity.

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Section: Dft Calculations For 14 Selected Ab Compounds Together Withmentioning

confidence: 61%

Section: Discussionmentioning

confidence: 96%

Section: Dft Calculations For 14 Selected Ab Compounds Together Withmentioning

confidence: 95%

Section: Dft Calculations For 14 Selected Ab Compounds Together Withmentioning

confidence: 99%

mentioning

confidence: 99%

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Thermally Induced Wurtzite to h‐BN Structural Transition

Zhang

Fan

2018

Physica Rapid Research Ltrs

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Unveiled Ferroelectricity in Well‐Known Non‐Ferroelectric Materials and Their Semiconductor Applications

Lee,

Cho

et al. 2023

Adv Funct Materials

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Ferroelectric materials are considered ideal for emerging memory devices owing to their characteristic remanent polarization, which can be switched by applying a sufficient electric field. However, even several decades after the initial conceptualization of ferroelectric memory, its applications are limited to a niche market. The slow advancement of ferroelectric memories can be attributed to several extant issues, such as the absence of ferroelectric materials with complementary metal–oxide–semiconductor (CMOS) compatibility and scalability. Since the 2010s, ferroelectric memories have attracted increasing interest because of newly discovered ferroelectricity in well‐established CMOS‐compatible materials, which are previously known to be non‐ferroelectric, such as fluorite‐structured (Hf,Zr)O2 and wurtzite‐structured (Al,Sc)N. With advancing material fabrication technologies, for example, accurate chemical doping and atomic‐level thickness control, a metastable polar phase, and switchable polarization with a reasonable electric field can be induced in (Hf,Zr)O2 and (Al,Sc)N. Nonetheless, various issues still exist that urgently require solutions to facilitate the use of the ferroelectric (Hf,Zr)O2 and (Al,Sc)N in emerging memory devices. Thus, ferroelectric (Hf,Zr)O2 and (Al,Sc)N are comprehensively reviewed herein, including their fundamental science and practical applications.

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Thin‐Film Ferroelectrics

et al. 2022

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non-centrosymmetric structures which can possess a spontaneous electric polarization which can be controlled using applied electric fields (Figure 1). Ferroelectrics themselves are inherently hierarchical materials-wherein picometer ionic displacements give rise to polarization which can collectively extend over millimeters or self-organize into complex mesoscopic structures or collectively reorient under applied stimuli (e.g., electric fields, temperature, or stress). Understanding these complex behaviors necessitates a multilevel approach, wherein atomistic, microscopic, mesoscopic, and macroscopic properties are studied in concert. Parallel advances in synthesis, characterization, and simulation have enabled such multimodal studies and provided a methodology through which a multitude of ferroelectric functionalities can now be achieved and studied.The promise of utilizing these functionalities in a number of applications kick-started the modern era of ferroelectric research in the mid-20th century. [1] Looking further back, in the 1920s, the ability to switch the polarization of sodium potassium tartrate tetrahydrate (commonly known as Rochelle salt) was first observed, along with dielectric and piezoelectric anomalies near the ferroelectric transition-now called the Curie point. In the 1940s, as part of the accelerated research push associated with World War II, ferroelectric BaTiO 3 was discovered by accident. When modifying TiO 2 with BaO to enhance its dielectric properties, a record-high dielectric permittivity was discovered and subsequent studies demonstrated a hysteretic switchable polarization. This discovery ushered in a new understanding of ferroelectricity as more than a rare phenomenon associated with salts that contained hydrogen bonding, but rather as a phenomenon that could exist in simple oxides like perovskites. Over the subsequent decades, the number of ferroelectric compositions exploded, particularly within the perovskite oxides, introducing new chemistries including LiNbO 3 and the PbZr x Ti 1−x O 3 system. Meanwhile, theoretical descriptions of ferroelectricity were advanced through lattice-dynamical models invoking a soft-mode optical phonon. Studies of the piezoelectric, thermodynamic, and optical properties in ferroelectric ceramics allowed for their deployment in a number of applications including piezoelectric sensors and pyroelectric infrared detectors. By the 1960s, increased interest in using ferroelectric polarization for nonvolatile memory was driving research into Over the last 30 years, the study of ferroelectric oxides has been revolutionized by the implementation of epitaxial-thin-film-based studies, which have driven many advances in the understanding of ferroelectric physics and the realization of novel polar structures and functionalities. New questions have motivated the development of advanced synthesis, characterization, and simulations of epitaxial thin films and, in turn, have provided new insights and applications across the micro-, meso-, and macroscopic length sc...

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Ferroelectricity in wurtzite structure simple chalcogenide

Cited by 59 publications

References 22 publications

Thermally Induced Wurtzite to h‐BN Structural Transition

Thermally Induced Wurtzite to h‐BN Structural Transition

Unveiled Ferroelectricity in Well‐Known Non‐Ferroelectric Materials and Their Semiconductor Applications

Thin‐Film Ferroelectrics

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