Article
Physics, Multidisciplinary
M. Dupont, Y. O. Kvashnin, M. Shiranzaei, J. Fransson, N. Laflorencie, A. Kantian
Summary: Monolayer CrCl3 has the unique advantage of tunable magnetic anisotropy under compressive strain, allowing for the production and study of various phases of 2D magnetism. This material shows potential in achieving high BKT transition temperatures due to its weak easy-plane anisotropy.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Gopal Sanyal, Seetha Lakshmy, Antara Vaidyanathan, Nandakumar Kalarikkal, Brahmananda Chakraborty
Summary: This study investigates the feasibility of using transition metal decorated VSe2 as a sensor for detecting nitrobenzene. The results suggest that Pd decorated VSe2 is the most promising sensing material among the four metals considered.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Zhe Wang, Yanqiu Zheng, Ji Chen, Yun Wang, Yu Liang, Xiang Li, Fang Wu
Summary: Through systematical first-principles calculations, we found that the Mn2Se2 monolayer can be converted to a half-metal from an antiferromagnetic semiconductor at room temperature by edge modification of certain chemical groups (-Cl, -Br, -I, and -S). Our results show that the adsorbed chemical groups significantly modify the electronic states of Mn ions and the resulting spin interactions. Moreover, our results indicate that the Curie temperatures (Tc) of some Mn2Se2 monolayer derivatives approach or even exceed room temperature, among which Curie temperatures after chemical modification by -Cl, -Br, -I, -S are 290 K, 320 K, 400 K, and 1050 K, respectively. Thus, chemical modifications can be one of the effective methods to construct 2D ferromagnetic materials in experiments.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Kazuki Sumida, Shotaro Kusaka, Yukiharu Takeda, Katsuyoshi Kobayashi, Toru Hirahara
Summary: We systematically investigated the electronic properties of two-dimensional van der Waals vanadium selenide films grown under different conditions. The results revealed the importance of growth temperature and provided insights into the formation mechanism of the films.
Article
Chemistry, Multidisciplinary
Rebekah Chua, Jans Henke, Surabhi Saha, Yuli Huang, Jian Gou, Xiaoyue He, Tanmoy Das, Jasper van Wezel, Anjan Soumyanarayanan, Andrew T. S. Wee
Summary: Thinning crystalline materials to two dimensions leads to a variety of electronic phases, but the confinement of charge order to only 2D remains challenging. By studying monolayer VSe2, two CDWs with distinct origins were discovered, highlighting the importance of emergent interactions in 2D materials.
Article
Materials Science, Multidisciplinary
Kazuki Sumida, Yukiharu Takeda, Shotaro Kusaka, Katsuyoshi Kobayashi, Toru Hirahara
Summary: The intrinsic magnetic properties of monolayer 1T-VSe2 films were investigated using x-ray magnetic circular dichroism (XMCD). Strong magnetic anisotropy and short-range ferromagnetic and antiferromagnetic interactions between neighboring vanadium ions were found in the films.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Chaoqin Huang, Lei Xie, Huan Zhang, Hongbing Wang, Jinping Hu, Zhaofeng Liang, Zheng Jiang, Fei Song
Summary: This study successfully synthesized single-layer VSe2 on Au(111) using molecular beam epitaxy (MBE) and investigated its structural transformation and growth mechanism. The findings provide valuable insights into the growth mechanism of transition metal dichalcogenides and have important implications for their applications in catalysis and nanoelectronics.
Article
Materials Science, Multidisciplinary
Bing-Hua Lei, David J. Singh
Summary: The study reveals the existence of a low-energy metastable phase in monolayer VSe2 with magnetic and electronic properties distinct from the known CDW phase, but very close in energy, likely to be observed in experiments. The results indicate a richer physics of 1T-VSe2 with an interplay of Fermi surface instabilities and local bonding effects.
Article
Materials Science, Multidisciplinary
Li Yin, Tom Berlijn, Rinkle Juneja, Lucas Lindsay, David S. Parker
Summary: In this study, the electronic structure of monolayer VSe2 with a specific charge density wave was explored using density functional theory. The results indicate the characteristics of nonmagnetic and ferromagnetic states of VSe2, as well as the competition between various antiferromagnetic fluctuations and CDW order in the material.
Article
Materials Science, Multidisciplinary
Qiye Liu, Le Wang, Ying Fu, Xi Zhang, Lianglong Huang, Huimin Su, Junhao Lin, Xiaobin Chen, Dapeng Yu, Xiaodong Cui, Jia-Wei Mei, Jun-Feng Dai
Summary: The Mermin-Wagner-Coleman theorem predicts the absence of long-range magnetic order in two-dimensional isotropic systems at finite temperature, but does predict quasi-long-range order at the Kosterlitz-Thouless transition for planar magnets. By utilizing magnetostriction sensitive to local magnetic order, phonon mode splitting and two-magnon signals were observed in monolayer CoPS3 below the KT transition temperature, indicating quasi-long-range order in an exact 2D planar spin model. The ratio of interlayer to intralayer interactions (J'/J) characterizing 2D behaviors was evaluated to be around 0.03, providing an efficient method to detect quasi-long-range antiferromagnetic ordering in two-dimensional magnets down to the monolayer limit.
Article
Chemistry, Physical
Xiaopeng Liu, Dominik Legut, Qianfan Zhang
Summary: The recent discovery of light-tunable intrinsic ferromagnetism in two-dimensional van der Waals crystals has opened up new possibilities for spintronics. This study investigates the optical manipulation of magnetism in monolayered CrX3 through excited-state density functional theory (DFT) calculations. It was found that laser pulses can induce ultrafast spin-selective charge transfer and dramatic changes in the magnetic moment of Cr atoms. The results provide insights into the mechanisms of fast magnetic order changing and demonstrate the potential applications in spintronics.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Inorganic & Nuclear
Hao Zhang, Qing-Lian Li, Yu-Hui Tan, Yun-Zhi Tang, Xiao-Wei Fan, Jin-Lin Luo, Fang-Xin Wang, Ming-Yang Wan
Summary: In this study, a new 2D lead-based organo-inorganic hybrid perovskite, (C5NH13Br)(2)PbBr4 (1), was synthesized by introducing flexible chain organic cations. The material exhibits ferroelastic phase transition and emits attractive blue light under UV light. This work provides insights into the design of multifunctional perovskite-type materials.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Xiaojing Yao, Jie Ji, Yuxing Lin, Yi Sun, Licheng Wang, Ailei He, Bing Wang, Peipei Lu, Maoshuai He, Xiuyun Zhang
Summary: By utilizing density functional theory calculations, a class of two-dimensional MXene-like transition metal borides with intriguing electronic and magnetic properties were predicted. The results showed that two of these materials are thermodynamically stable with large cohesive energies and positive frequencies in the phonon dispersion bands.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Ik Seon Kwon, In Hye Kwak, Getasew Mulualem Zewdie, Seung Jae Lee, Ju Yeon Kim, Seung Jo Yoo, Jin-Gyu Kim, Jeunghee Park, Hong Seok Kang
Summary: This study focuses on tuning the electronic structures of transition metal dichalcogenides (TMD) through alloying and composition tuning. The researchers synthesized WSe2-VSe2 alloyed nanosheets and found that WSe2 and VSe2 are atomically immiscible, forming separate ordered domains. The alloyed nanosheets exhibited enhanced electrocatalytic activity for the hydrogen evolution reaction (HER) in an acidic electrolyte. The study demonstrates the importance of the atomic structure of TMD alloy nanosheets in enhancing catalytic activity.
Article
Chemistry, Multidisciplinary
Ik Seon Kwon, In Hye Kwak, Getasew Mulualem Zewdie, Seung Jae Lee, Ju Yeon Kim, Seung Jo Yoo, Jin-Gyu Kim, Jeunghee Park, Hong Seok Kang
Summary: Tuning the electronic structures of transition metal dichalcogenides (TMD) is crucial for their application in energy technologies. The study found that alloying WSe2 and VSe2 can convert the semiconductor material into a metal, accompanied by a phase transition. Additionally, the alloy phase also exhibits improved electrocatalytic activity.
Article
Materials Science, Multidisciplinary
A. Nayamadi Mahmoodabadi, M. Modarresi, M. Rezaee Roknabadi, A. Mogulkoc
Summary: Low-dimensional materials have provided new opportunities for emerging science and technological applications. The discovery of two-dimensional monolayers with long-range magnetic order has attracted significant attention. The challenge lies in effectively exploring different magnetic configurations in these 2D materials. However, the computational cost of analyzing a large number of compounds at the ab initio level is prohibitively high. To address this, a practical approach combining density functional theory and machine learning techniques is utilized. The results demonstrate the dependence of electronic screening and magnetic transition temperature in 2D monolayers on the type of non-magnetic ligand atoms.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Physics, Multidisciplinary
Pantelis Bampoulis, Carolien Castenmiller, Dennis J. Klaassen, Jelle van Mil, Yichen Liu, Cheng-Cheng Liu, Yugui Yao, Motohiko Ezawa, Alexander N. Rudenko, Harold J. W. Zandvliet
Summary: We provide experimental evidence of a topological phase transition in germanene, a monoelemental quantum spin Hall insulator. By applying a critical perpendicular electric field, the topological gap is closed and germanene becomes a Dirac semimetal. Further increasing the electric field results in the opening of a trivial gap and the disappearance of metallic edge states. This switching of the topological state induced by an electric field, combined with the large gap, makes germanene suitable for room-temperature topological field-effect transistors, which could revolutionize low-energy electronics.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Physical
Alexander N. Rudenko, Malte Rosner, Mikhail I. Katsnelson
Summary: Monolayer CrSBr is a recently discovered semiconducting spin-3/2 ferromagnet with a Curie temperature of around 146 K. The orthorhombic lattice of CrSBr gives rise to spatial anisotropy of magnetic excitations within the 2D plane. We employ a Green's function formalism combined with first-principles calculations to study the magnetic properties of monolayer CrSBr in different regimes of surrounding dielectric screening. In the free-standing limit, the system is close to an easy-plane magnet, while in the regime of large external screening, monolayer CrSBr behaves like an easy-axis ferromagnet with more stable magnetic ordering.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Michal Kupczynski, Jaroslaw Pawlowski, Aybey Mogulkoc, Mohsen Modarresi
Summary: We investigate the finite-temperature magnetic order at the edges of hexagonal CrN nanoribbons using density functional theory and density matrix renormalization group (DMRG) method, and calculate the spin-dependent transport within the semiclassical Boltzmann transport theory. It is found that the zigzag edges of CrN nanoribbon have lower energy and exhibit half-metallic electronic character. The localized electronic states on the zigzag edges reduce the electronic band gap energy for spin-down electrons. The absence of long-range spin correlations at the edges is a practical drawback for future room temperature 2D spintronic devices, and the zigzag edges of CrN are shown to be a perfect spin filter under both electron and hole doping.
Article
Materials Science, Multidisciplinary
Marco Bianchi, Swagata Acharya, Florian Dirnberger, Julian Klein, Dimitar Pashov, Kseniia Mosina, Zdenek Sofer, Alexander N. Rudenko, Mikhail I. Katsnelson, Mark van Schilfgaarde, Malte Roesner, Philip Hofmann
Summary: We investigate the electronic structure of paramagnetic CrSBr through first-principles calculations and angle-resolved photoemission spectroscopy. By using a supercell approximation and quasiparticle self-consistent GW theory with excitonic vertex corrections, we calculate the paramagnetic phase with broken long-range order. Comparing the calculated quasiparticle band structure with experimental photoemission data at 200 K shows excellent agreement, allowing us to explain the broadening of some bands due to broken magnetic order and/or electronic dispersion perpendicular to the quasi-two-dimensional layers. The experimental band gap at 200 K is found to be at least 1.51 eV, while calculations suggest a larger gap of approximately 2.1 eV at lower temperature.
Article
Materials Science, Multidisciplinary
S. Memarzadeh, R. Caglayan, Y. Mogulkoc, M. Modarresi, A. Mogulkoc
Summary: We studied the magnetic phase transition at finite temperatures in hexagonal MnX (X = N, P, As, and Sb) monolayers using first-principles calculations and the second-order Holstein-Primakoff approximation of the anisotropic Heisenberg model. The Curie temperature of MnX monolayers depends on their atomic structures, with the MnN monolayer having a magnetic easy axis out of the plane and the other three (MnP, MnAs, and MnSb) monolayers having an in-plane easy axis with a close-to-zero Curie temperature. The inclusion of magnon-magnon interaction decreases the Curie temperature by softening the magnetic excitation energy and reducing the magnon energy gap at the I' point, which is crucial for the long-range magnetic order at finite temperatures in two-dimensional monolayers.
Article
Materials Science, Multidisciplinary
N. Fathizadeh, M. Modarresi, M. R. Roknabadi, J. Pawlowski, A. Mogulkoc
Summary: In this study, the room-temperature long-range antiferromagnetic order in the Fe2C monolayer was investigated using first-principles calculations and Green's function analysis. The Fe2C monolayer was found to be a semimetal with out-of-plane antiferromagnetic order between two Fe planes. By calculating the temperature-dependent antiferromagnetic magnon energy and spin correlation function, the sublattice magnetization and magnetic phase transition in monolayer Fe2C were evaluated. Furthermore, the effects of an external magnetic field on the antiferromagnetic Fe2C monolayer along the easy axis were investigated, revealing phase transitions from antiferromagnetic to spin-flop and spin-flop to paramagnetic at low temperatures. The Neel temperature and critical values of the magnetic field strength for these transitions were also estimated.
Article
Chemistry, Physical
R. Caglayan, Y. Mogulkoc, A. Mogulkoc, M. Modarresi, A. N. Rudenko
Summary: In this study, the absorption of F and Cl on ferromagnetic monolayer CrN was investigated using first-principles calculations. It was found that the magnetic properties of CrN can be altered after the adsorption of F and Cl, opening a route to the detection of these gases using magnetic or optical measurements.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Anuroopa Behatha, Tulika Maitra, Alexander N. Rudenko, V. Kanchana
Summary: This study investigates the structural, magnetic, and electronic properties as well as orbital ordering in layered perovskite-type AMnF(4) (A=K, Rb) from first principles, revealing interesting phenomena such as nodal-line-like dispersion and quasi-two-dimensional magnetism.
Article
Physics, Multidisciplinary
Brian Kiraly, Elze J. Knol, Alexander N. Rudenko, Mikhail Katsnelson, Alexander A. Khajetoorians
Summary: This study demonstrates the orbital memory ability of individual iron atoms on the surface of black phosphorus and discovers that the iron orbital memory can be switched in its non-ionized ground state. By studying the variation of tunneling conditions, a two-electron tunneling process is proposed as the switching mechanism of the valency of iron atoms.
PHYSICAL REVIEW RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Alexander N. Rudenko, Swagata Acharya, Ferenc Tasnadi, Dimitar Pashov, Alena Ponomareva, Mark van Schilfgaarde, Igor A. Abrikosov, Mikhail Katsnelson
Summary: A systematic study comparing the electronic and optical properties of crystalline black nitrogen (BN) and black phosphorus (BP) reveals significant differences between the two materials. BN has a larger optical gap and shows transparency in the visible spectral region with highly anisotropic optical response. The reduced dielectric screening in BN enhances the effective Coulomb interaction.
Article
Materials Science, Multidisciplinary
Yaroslav O. Kvashnin, Alexander N. Rudenko, Patrik Thunstrom, Malte Rosner, Mikhail Katsnelson
Summary: In this study, the magnetic and spectral properties of monolayer chromium triiodide were investigated using first-principles methods. The presence of strong local Coulomb interactions led to the formation of local magnetic moments on chromium, and the existence of local dynamical correlations modified the electronic structure of ferromagnetically ordered CrI3. The results obtained in this study were closer to experimental results compared to conventional methods.
