UNIST · Materials Science
Jun Hee Lee 교수의 연구실은 전자기적 특성과 결정 구조의 상호작용을 중심으로 한 나노물질 및 페로브스카이트 계 산화물의 전자 구조와 상전이를 이론적 계산을 바탕으로 탐구합니다. 특히, 전도성, 자성, 분극성 등 다기능성을 동시에 갖춘 신소재의 설계와 기능성 메커니즘을 규명하며, 나노전자소자, 고체 전지, 전기화학 촉매 등 응용 분야에 기여하고자 합니다. 연구는 주로 밀도함수이론 기반의 첫 원리 계산을 통해 이루어지며, 다양한 외부 조건(응력, 불순물, 산소 공석 등)이 물질의 거동에 미치는 영향을 정량적으로 분석합니다.
표시된 성과는 수집된 데이터 기준으로 산출되며, 일부 차이가 있을 수 있습니다.
Discovery of robust yet reversibly switchable electric dipoles at reduced dimensions is critical to the advancement of nanoelectronics devices. Energy bands flat in momentum space generate robust localized states that are activated independently of each other. We determined that flat bands exist and induce robust yet independently switchable dipoles that exhibit a distinct ferroelectricity in hafnium dioxide (HfO<sub>2</sub>). Flat polar phonon bands in HfO<sub>2</sub> cause extreme localization
First-principles calculations reveal a large spin-phonon coupling in cubic SrMnO3, with ferromagnetic ordering producing a polar instability. Through combination of this coupling with the strain-polarization coupling characteristic of perovskites, the bulk antiferromagnetic-paraelectric ground state is driven to a previously unreported multiferroic ferroelectric-ferromagnetic state by increasing epitaxial strain. This state has a computed P(s)>54 μC/cm2 and magnetic T(c)>92 K. Large mixed magnet
For efficient electrochemical catalysts, several molecular-scale descriptors have been proposed for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Various descriptors of perovskite catalysts have been proposed successfully for understanding either ORR or OER, but previous studies are insufficient to explain and thus boost up both ORR and OER simultaneously due to obstacles such as many different chemical compositions, structures, and metal orbital bands. Therefore, we i
Mechanically sinterable sulfide Na+ superionic conductors are key to enabling room-temperature-operable all-solid-state Na-ion batteries (ASNBs) for large-scale energy storage applications. To date, few candidates can fulfill the requirement of a high ionic conductivity of ≥1 mS cm–1 using abundant, cost-effective, and nontoxic elements. Herein, the development of a new Na+ superionic conductor, Ca-doped cubic Na3PS4, showing a maximum conductivity of ∼1 mS cm–1 at 25 °C is described. Complement
Three-dimensional (3D) bioprinting technology has emerged as a powerful biofabrication platform for tissue engineering because of its ability to engineer living cells and biomaterial-based 3D objects. Over the last few decades, droplet-based, extrusion-based, and laser-assisted bioprinters have been developed to fulfill certain requirements in terms of resolution, cell viability, cell density, etc. Simultaneously, various bio-inks based on natural-synthetic biomaterials have been developed and a
Ferromagnetism in two-dimensional materials presents a promising platform for the development of ultrathin spintronic devices with advanced functionalities. Recently discovered ferromagnetic van der Waals crystals such as CrI<sub>3</sub>, readily isolated two-dimensional crystals, are highly tunable through external fields or structural modifications. However, there remains a challenge because of material instability under air exposure. Here, we report the observation of an air-stable and layer-
First-principles calculations reveal a large cooperative coupling of Jahn-Teller (JT) distortion to oxygen-octahedron rotations in perovskite LaMnO${}_{3}$. The combination of the two distortions is responsible for stabilizing the strongly orthorhombic $A$-AFM insulating ($I$) $ePbnm$ ground state relative to a metallic ferromagnetic (FM-$M$) phase. However, epitaxial strain due to coherent matching to a crystalline substrate can change the relative stability of the two states. In particular, co
First-principles calculations are presented for the epitaxial-strain dependence of the ground-state phase stability of perovskite SrCoO(3). Through the combination of the large spin-phonon coupling with polarization-strain coupling and the coupling of the band gap to the polar distortion, both tensile and compressive epitaxial strain are seen to drive the bulk ferromagnetic-metallic (FM-M) phase to antiferromagnetic-insulating-ferroelectric (AFM-I-FE) phases, the latter having unusually low elas
A sustainable highly charged C<sub>60</sub>-functionalized polyimide is introduced as the dielectric of a TENG, which generates higher output power and a superior charge density with slower charge decay rate, compared with a perfluoroalkoxy alkane film-based TENG.
The recent demand for analogue devices for neuromorphic applications requires modulation of multiple nonvolatile states. Ferroelectricity with multiple polarization states enables neuromorphic applications with various architectures. However, deterministic control of ferroelectric polarization states with conventional ferroelectric materials has been met with accessibility issues. Here, we report unprecedented stable accessibility with robust stability of multiple polarization states in ferroele
Using first-principles density functional theory calculations, we explore the chemical activity of epitaxial heterostructures of TiO2 anatase on strained polar SrTiO3 films focusing on the oxygen evolution reaction (OER), the bottleneck of water splitting. Our results show that the reactivity of the TiO2 surface is tuned by electric dipoles dynamically induced by the adsorbed species during the intermediate steps of the reaction while the initial and final steps remain unaffected. Compared to th
Oxide supports often play a critical role in metal-supported catalysts owing to their charge transfer phenomena that can alter catalytic performance. Herein, in place of conventional bulk oxide supports, monodisperse oxide nanoparticles (NPs) were exploited as supports for Pt catalysts. Depending on the type of oxide NP, Pt/oxide layered catalysts exhibited dramatic changes in the catalytic activity and selectivity for methanol oxidation. While Pt NPs deposited on MnO, Fe3O4, Co3O4, Cu2O, and Zn