اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدLarge Family of Two-Dimensional Ferroelectric Metals Discovered via Machine Learning
106
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
Ferroelectricity and metallicity are usually believed not to coexist because conducting electrons would screen out static internal electric fields. In 1965, Anderson and Blount proposed the concept of ferroelectric metal, however, it is only until recently that very rare ferroelectric metals were reported. Here, by combining high-throughput ab initio calculations and data-driven machine learning method with new electronic orbital based descriptors, we systematically investigated a large family (2,964) of two-dimensional (2D) bimetal phosphates, and discovered 60 stable ferroelectrics with out-of-plane polarization, including 16 ferroelectric metals and 44 ferroelectric semiconductors that contain seven multiferroics. The ferroelectricity origins from spontaneous symmetry breaking induced by the opposite displacements of bimetal atoms, and the full-d-orbital coinage metal elements cause larger displacements and polarization than other elements. For 2D ferroelectric metals, the odd electrons per unit cell without spin polarization may lead to a half-filled energy band around Fermi level and is responsible for the metallicity. It is revealed that the conducting electrons mainly move on a single-side surface of the 2D layer, while both the ionic and electric contributions to polarization come from the other side and are vertical to the above layer, thereby causing the coexistence of metallicity and ferroelectricity. Van der Waals heterostructures based on ferroelectric metals may enable the change of Schottky barrier height or the Schottky-Ohmic contact type and induce a dramatic change of their vertical transport properties. Our work greatly expands the family of 2D ferroelectric metals and will spur further exploration of 2D ferroelectric metals.
قيم البحث
اقرأ أيضاً
Ga2O3 is a wide-band-gap semiconductor of great interest for applications in electronics and optoelectronics. Two-dimensional (2D) Ga2O3 synthesized from top-down or bottom-up processes can reveal brand new heterogeneous structures and promising appl
ications. In this paper, we study phase transitions among three low-energy stable Ga2O3 monolayer configurations using density functional theory and a newly developed machine-learning Gaussian approximation potential, together with solid-state nudged elastic band calculations. Kinetic minimum energy paths involving direct atomic jump as well as concerted layer motion are investigated. The low phase transition barriers indicate feasible tunability of the phase transition and orientation via strain engineering and external electric fields. Large-scale calculations using the newly trained machine-learning potential on the thermally activated single-atom jumps reveal the clear nucleation and growth processes of different domains. The results provide useful insights to future experimental synthesis and characterization of 2D Ga2O3 monolayers.
The possibility of reconciliation between seemingly mutually exclusive properties in one system can not only lead to theoretical breakthroughs but also potential novel applications. The research on the coexistence of two purportedly contra-indicated
properties, ferroelectricity/polarity and conductivity, proposed by Anderson and Blount over 50 years ago was recently revitalized by the discovery of the first unambiguous polar metal LiOsO3 and further fueled by the demonstration of the first switchable ferroelectric metal WTe2. In this review, we first discuss the reasons why the coexistence of ferroelectricity/polarity and conductivity have been deemed incompatible, followed by a review on the history of ferroelectric/polar metals. Secondly, we review the important milestones along with the corresponding mechanisms for the ferroelectric/polar metallic phases in these materials. Thirdly, we summarize the design approaches for ferroelectric/polar metals. Finally, we discuss the future prospects and potential applications of ferroelectric/polar metals.
Two-dimensional (2D) ferromagnetic and ferroelectric materials attract unprecedented attention due to the spontaneous-symmetry-breaking induced novel properties and multifarious potential applications. Here we systematically investigate a large famil
y (148) of 2D MGeX3 (M = metal elements, X = O/S/Se/Te) by means of the high-throughput first-principles calculations, and focus on their possible ferroic properties including ferromagnetism, ferroelectricity, and ferroelasticity. We discover eight stable 2D ferromagnets including five semiconductors and three half-metals, 21 2D antiferromagnets, and 11 stable 2D ferroelectric semiconductors including two multiferroic materials. Particularly, MnGeSe3 and MnGeTe3 are predicted to be room-temperature 2D ferromagnetic half metals with Tc of 490 and 308 K, respectively. It is probably for the first time that ferroelectricity is uncovered in 2D MGeX3 family, which derives from the spontaneous symmetry breaking induced by unexpected displacements of Ge-Ge atomic pairs, and we also reveal that the electric polarizations are in proportion to the ratio of electronegativity of X and M atoms, and IVB group metal elements are highly favored for 2D ferroelectricity. Magnetic tunnel junction and water-splitting photocatalyst based on 2D ferroic MGeX3 are proposed as examples of wide potential applications. The atlas of ferroicity in 2D MGeX3 materials will spur great interest in experimental studies and would lead to diverse applications.
Two-dimensional (2D) materials and their heterostructures, with wafer-scale synthesis methods and fascinating properties, have attracted numerous interest and triggered revolutions of corresponding device applications. However, facile methods to real
ize accurate, intelligent and large-area characterizations of these 2D structures are still highly desired. Here, we report a successful application of machine-learning strategy in the optical identification of 2D structure. The machine-learning optical identification method (MOI method) endows optical microscopy with intelligent insight into the characteristic colour information in the optical photograph. Experimental results indicate that the MOI method enables accurate, intelligent and large-area characterizations of graphene, molybdenum disulphide (MoS2) and their heterostructures, including identifications of the thickness, the existence of impurities, and even the stacking order. Thanks to the convergence of artificial intelligence and nanoscience, this intelligent identification method can certainly promote the fundamental research and wafer-scale device application of 2D structures.
Materials with reduced dimensions have been shown to host a wide variety of exotic properties and novel quantum states that often defy textbook wisdom1-5. Ferroelectric polarization and metallicity are well-known examples of mutually exclusive proper
ties that cannot coexist in bulk solids because the net electric field in a metal can be fully screened by free electrons6. An atomically thin metallic layer capped by insulating layers has shown decent conductivity at room temperature7. Moreover, a penetrating polarization field can be employed to induce an ion displacement and create an intrinsic polarization in the metallic layer. Here we demonstrate that a ferroelectric metal can be artificially synthesized through imposing a strong polarization field in the form of ferroelectric/unit-cell-thin metal superlattices. In this way the symmetry of an atomically thin conductive layer can be broken and manipulated by a neighboring polar field, thereby forming a two-dimensional (2D) ferroelectric metal. The fabricated of (SrRuO3)1/(BaTiO3)10 superlattices exhibit ferroelectric polarization in an atomically thin layer with metallic conductivity at room temperature. A multipronged investigation combining structural analyses, electrical measurements, and first-principles electronic structure calculations unravels the coexistence of 2D electrical conductivity in the SrRuO3 monolayer accompanied by the electric polarization. Such 2D ferroelectric metal paves a novel way to engineer a quantum multi-state with unusual coexisting properties, such as ferroelectrics, ferromagnetics and metals, manipulated by external fields8,9.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
