Article
Chemistry, Physical
Ashutosh Giri, Pravin Karna, Patrick E. Hopkins
Summary: This study demonstrates using density functional perturbation theory that aluminum exhibits the largest change in thermal conductivity under extreme pressures at room temperature compared to any other known material. This is attributed to the relatively larger increase in mean free paths and lifetimes of electrons in aluminum under higher pressures due to weaker electron-phonon coupling.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Truong-Tho Pham, Duc-Long Nguyen
Summary: From first-principles density functional theory calculations, we propose hexagonal layered MgB3C3 as a potential phonon-mediated superconductor at 59 K, which is far higher than the superconductivity of MgB2 (approximate to 39 K). The MgB3C3 is energetically and dynamically stable at ambient pressure in the P-62m hexagonal structure with c/a approximate to 0.79 and forms in stacks of honeycomb B-C layers with Mg as a space filler. Band structure calculations indicate that the bands at the Fermi level derive mainly from B and C orbitals in which two sigma and two pi bands both contribute to the total density of state. The pi bands are found to be strongly coupled with out-of-plane acoustic phonon mode, while the sigma bands coupled with the in-plane bond-stretching optical E' phonon modes produces a sizable superconductivity in MgB3C3.
Article
Chemistry, Multidisciplinary
Aurelie Champagne, Jonah B. Haber, Supavit Pokawanvit, Diana Y. Qiu, Souvik Biswas, Harry A. Atwater, Felipe H. da Jornada, Jeffrey B. Neaton
Summary: The weak and nonlocal dielectric screening in 2D materials leads to high sensitivity of their optoelectronic properties to environment. This study uses ab initio GW and Bethe-Salpeter equation calculations to investigate the doping dependence of the quasiparticle and optical properties of 2H MoTe2. The results show a significant quasiparticle band gap renormalization and exciton binding energy decrease with increasing doping density, highlighting the importance of accurately accounting for both dynamical and local-field effects in photoluminescence measurements.
Article
Chemistry, Physical
Dian Yang, Nannan Han, Rui Gao, Yingchun Cheng
Summary: This study reveals that transition metal doped black phosphorene, particularly with Au, Ag, and Pt dopants, shows enhanced stability and improved performance for gas sensing and catalysis applications. Among them, Au-2P and Ag-2P are capable of maintaining excellent catalytic activity under strain and can be used for NO gas detection.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Tingting Liang, Jingpei Xie, Aiqin Wang, Douqin Ma, Zhiping Mao, Jian Wang, Haisheng Li
Summary: This study investigated the effects of atom doping on the structural characteristics and hydrogen evolution reaction (HER) performance of black phosphorene (BP), a potential electrocatalyst material. The results showed that the doping of metal atoms, especially Fe, improved the electronic properties and significantly enhanced the HER performance. This research provides theoretical significance for the design of high-efficiency HER electrocatalysts.
APPLIED SURFACE SCIENCE
(2022)
Article
Nanoscience & Nanotechnology
Xianxian Tu, Hong Xu, Xiaohua Wang, Chenyin Li, Guohong Fan, Xiangfeng Chu
Summary: The research explores the potential application of borophene as a gas sensor device, with a focus on the impact of Li doping on the sensing performance of borophene towards SO2 and five main atmospheric gases. The introduction of Li adatom significantly enhances the selectivity and sensitivity of borophene to SO2, improving gas adsorption performance and desorption characteristics for SO2 molecule at high temperatures. This study sheds light on the influence of Li doping on borophene and highlights the potential application of Li-borophene as a SO2 gas sensor or scavenger.
Article
Chemistry, Physical
Wen Cao, Qi Zhao, Lin Yang, Hao Cui
Summary: Based on first-principles theory, the study investigated the adsorption behavior of Ni-doped MoTe2 monolayer towards NOx, finding that Ni-MoTe2 exhibited better adsorption performance and potential for NOx sensing applications.
SURFACES AND INTERFACES
(2021)
Article
Engineering, Electrical & Electronic
Yong-Bo Shi, Ning Li, Hai-Kuan Dong, Shuo Cao, Ke-Ke Song, Zhu-Feng Shao, Ping Qian
Summary: In the past few years, there has been significant interest in inorganic perovskite CsPbI3 due to its high conversion efficiency in solar cells. This study investigates the phonon-limited mobilities of beta-CsPbI3 using first-principles calculations. The results show that the longitudinal optical phonon associated with the relative vibration between Pb and I atoms is the main scattering source, and the scattering mechanism is independent of temperature and carrier type.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Physical
San-Dong Guo, Meng-Xia Wang, Yu-Ling Tao, Bang-Gui Liu
Summary: In this work, the Janus monolayer YBrI is demonstrated to be a dynamically, mechanically, and thermally stable piezoelectric ferromagnetic material. The electronic correlation effects and magnetic anisotropy properties of YBrI are investigated, revealing its distinct physical properties. The study also discovers both in-plane and out-of-plane piezoelectricity in YBrI. The findings of these distinctive properties could pave the way for designing multifunctional spintronic devices and constructing 2D materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Suman Kalyan Maroju, Appalakondaiah Samudrala
Summary: In this study, the electronic properties of undoped and carrier-doped WS2 monolayer were systematically examined using ab initio calculations. It was found that the undoped WS2 monolayer is a semiconductor with a direct bandgap, similar to 2H-MoS2 monolayer. Additionally, significant changes were observed in the electron-doped WS2 monolayer compared to hole-doped. The dynamical stability of pristine and carrier-doped WS2 monolayer was also investigated, along with the possibility of superconducting nature in carrier-doped single-layer WS2.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2023)
Article
Chemistry, Physical
Jinting Wang, Yandi Zhu, Kun Liu, Lili Zhang, Rui Pang, Xiaoyan Ren, Chongxin Shan, Xingju Zhao, Shunfang Li
Summary: Using first-principles calculations, this study predicts the important role of hydrogen as a surfactant in the mass production of single crystalline borophene grown on Ag(111). Hydrogen induces the segregation and nucleation of B atoms on the substrate, effectively promoting the growth of single crystalline borophene. The findings may open new possibilities for the mass production of 2D materials and enable the efficient exfoliation and characterization of borophene.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Jinting Wang, Yandi Zhu, Kun Liu, Lili Zhang, Rui Pang, Xiaoyan Ren, Chongxin Shan, Xingju Zhao, Shunfang Li
Summary: Using first-principles calculations, the crucial role of hydrogen in mass production of single crystalline borophene on Ag(111) is predicted. Hydrogen can induce the dissolved boron atoms to segregate onto the Ag(111) substrate and promote fast nucleation by changing the repulsive interactions of boron atoms to be attractive. The introduction of a small amount of hydrogen saturation on the edges effectively lifts the degeneracy of borophene phases, promoting single crystalline growth and facilitating exfoliation on metal substrates.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Physics, Multidisciplinary
Qing Lu, Chi Ding, Xiaomeng Wang, Tong Chen, Jian Sun
Summary: We performed first-principles calculations to analyze the electronic and superconducting properties of two hydrogenated graphene systems. The results show that the electronic properties depend on the hydrogenation positions and the distance between doped hydrogens can affect the movement of Dirac points. Superconductivity in the systems can be tuned by hole doping and tensile strains. Additionally, weak anharmonicity was found in the hydrogenated graphene systems.
NEW JOURNAL OF PHYSICS
(2022)
Article
Chemistry, Physical
Yan Liang, Fulu Zheng, Thomas Frauenheim
Summary: The research finds that preparing a planar HB layer on a Mo2C substrate is energetically favorable and exhibits desirable thermal and dynamical stabilities. HB can also be used as a buffer layer to modify metal-semiconductor contact.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Yin-yin Qian, Bing Zheng, Ying Xie, Jing He, Jia-min Chen, Lin Yang, Xing Lu, Hai-tao Yu
Summary: This study systematically investigated the effect of fluorine adsorption on the structures, stabilities, and work function of borophene. It was found that fluorine adsorption significantly increased the work function of borophene, making it a potential excellent anode material for electronic device applications.
Article
Multidisciplinary Sciences
Jianchao Lin, Peng Tong, Kai Zhang, Kun Tao, Wenjian Lu, Xianlong Wang, Xuekai Zhang, Wenhai Song, Yuping Sun
Summary: Emerging caloric cooling technology provides a green alternative to conventional vapor-compression technology. This study reports the barocaloric effect associated with liquid-solid transition in n-alkanes, showing that applying pressure to the liquid state can induce a colossal BC effect.
NATURE COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Suk Hyun Sung, Noah Schnitzer, Steve Novakov, Ismail El Baggari, Xiangpeng Luo, Jiseok Gim, Nguyen M. Vu, Zidong Li, Todd H. Brintlinger, Yu Liu, Wenjian Lu, Yuping Sun, Parag B. Deotare, Kai Sun, Liuyan Zhao, Lena F. Kourkoutis, John T. Heron, Robert Hovden
Summary: The study demonstrates a route to realizing fragile 2D quantum states through endotaxial polytype engineering of van der Waals materials, isolating 2D charge density waves and restoring mirror symmetries via interlayer CDW twinning. The newly reported twinned-commensurate charge density wave (tC-CDW) shows a single metal-insulator phase transition at around 350 K and can be mapped using in-situ transmission electron microscopy and nanobeam diffraction. This work introduces a novel approach to access latent 2D ground states distinct from conventional methods.
NATURE COMMUNICATIONS
(2022)
Article
Physics, Multidisciplinary
Shiwei Shen, Tian Qin, Jingjing Gao, Chenhaoping Wen, Jinghui Wang, Wei Wang, Jun Li, Xuan Luo, Wenjian Lu, Yuping Sun, Shichao Yan
Summary: The realization of Kondo lattice in superconducting van der Waals materials allows for the tuning of its behavior by electrical gating or intercalation and contributes to understanding heavy fermion superconductivity. This study focuses on a superconducting compound (4Hb-TaS2) with alternating stacking of 1T-TaS2 and 1H-TaS2 layers, using low-temperature vector-magnetic-field scanning tunneling microscopy and spectroscopy. Quasi-two-dimensional superconductivity is observed in the 1H-TaS2 layer with anisotropic response to magnetic fields. The Kondo resonance peak resulting from the Kondo screening of unpaired electrons in the Star-of-David clusters is detected in the 1T-TaS2 layer. The intensity of the Kondo resonance peak is found to be sensitive to its relative position with the Fermi level and can be enhanced by evaporating Pb atoms onto the 1T-TaS2 surface. These findings contribute to a better understanding of the electronic properties of 4Hb-TaS2 and offer a pathway to creating tunable Kondo lattice in superconducting van der Waals materials.
CHINESE PHYSICS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Kai Huang, Ding-Fu Shao, Evgeny Y. Tsymbal
Summary: In this study, we demonstrate the electrical control of DMI and magnetic skyrmions in a Fe3GeTe2 monolayer through the ferroelectric polarization of an adjacent 2D vdW ferroelectric In2Se3. The results show that the magnitude and sign of DMI can be controlled by ferroelectric polarization reversal, leading to the creation and annihilation of skyrmions.
Article
Multidisciplinary Sciences
Shiwei Shen, Chenhaoping Wen, Pengfei Kong, Jingjing Gao, Jianguo Si, Xuan Luo, Wenjian Lu, Yuping Sun, Gang Chen, Shichao Yan
Summary: Researchers demonstrate a transition from an insulating gap to a tunable Kondo resonance in 1T-TaS2 by Pb intercalation, providing a pathway for creating and tuning many-body electronic states in layered narrow-electronic-band materials.
NATURE COMMUNICATIONS
(2022)
Article
Engineering, Electrical & Electronic
Arnab Bose, Nathaniel J. Schreiber, Rakshit Jain, Ding-Fu Shao, Hari P. Nair, Jiaxin Sun, Xiyue S. Zhang, David A. Muller, Evgeny Y. Tsymbal, Darrell G. Schlom, Daniel C. Ralph
Summary: Symmetry plays a central role in determining the polarization of spin currents induced by electric fields. In this study, an out-of-plane damping-like torque is shown to be generated in RuO2/permalloy devices when the Neel vector of the collinear antiferromagnet RuO2 is canted relative to the sample plane. By measuring characteristic changes in the electric-field-induced torque vector, it is found that RuO2 generates a spin current with a well-defined tilted spin orientation parallel to the Neel vector. This antiferromagnetic spin Hall effect has distinct symmetries from other mechanisms of spin-current generation reported in antiferromagnetic and ferromagnetic materials.
NATURE ELECTRONICS
(2022)
Article
Physics, Condensed Matter
Yuanting Hong, Qin Wei, Xin Liang, Wenjian Lu
Summary: This study investigates the origin of charge density wave (CDW) in rare-earth tritelluride LaTe3 and the strain tuning effect on CDW in monolayer LaTe3 using first-principles calculations. The results reveal that CDW in LaTe3 is originated from momentum-dependent electron-phonon coupling (EPC), rather than Fermi-surface nesting. Tensile strain enhances CDW order, while compressive strain inhibits CDW order.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Physics, Applied
Linlin An, Jianguo Si, Xiangde Zhu, Chuanying Xi, Nanyang Xu, Yuanjun Yang, Lan Wang, Wei Ning, Wenjian Lu, Mingliang Tian
Summary: We report experimental studies on the angular-dependent magnetoresistance (MR) of In3Rh single crystals under high magnetic fields. The crystals exhibit large, non-saturating linear MR and remarkable quantum oscillations with multi-frequencies. Analysis of the quantum oscillations reveals the presence of three bands hosting a nontrivial Berry phase, which is supported by first-principles calculations. Our work provides a platform for exploring topological materials in indium-rich transition metal compounds.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Xin Liang, Ding-Fu Shao, Run Lv, Rui-Chun Xiao, Hong-Yan Lv, Wen-Jian Lu, Yu-Ping Sun
Summary: Based on symmetry analyses and first-principles calculations, the predictions of topological fermions and superconductivity in Ni-intercalated transition metal chalcogenide NiTe are reported. The self-intercalation of Ni introduces nonsymmorphic symmetry operations, protecting a pair of Dirac points and three intersecting Dirac nodal lines near Fermi energy level (EF), which generate spin-textured surface states across EF. Moreover, the Ni-intercalation strongly enhances electron-phonon coupling in NiTe and makes it an anisotropic Bardeen-Cooper-Schrieffer superconductor with a full superconducting gap and a critical temperature Tc similar to 1.5 K. The coexistence of topological surface states and superconductivity implies that NiTe is a potential material platform for exploring topological superconductivity.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Tengfei Cao, Ding-Fu Shao, Kai Huang, Gautam Gurung, Evgeny Y. Tsymbal
Summary: Based on symmetry analyses and density-functional calculations, this study explores the emergence of the anomalous Hall effect (AHE) in antiferromagnetic MnBi2Te4 films assembled by polar layer stacking. Breaking PT symmetry in an MnBi2Te4 bilayer produces a magnetoelectric effect and a spontaneous AHE switchable by electric polarization. Reversible polarization at one of the interfaces in a three-layer MnBi2Te4 film drives a metal-insulator transition, as well as switching between the AHE and quantum AHE (QAHE). Engineering interlayer polarization in a three-layer MnBi2Te4 film allows converting MnBi2Te4 from a trivial insulator to a Chern insulator.
Article
Chemistry, Physical
D. C. Mahendra, Ding-Fu Shao, Vincent D. -H. Hou, Arturas Vailionis, P. Quarterman, Ali Habiboglu, M. B. Venuti, Fen Xue, Yen-Lin Huang, Chien-Min Lee, Masashi Miura, Brian Kirby, Chong Bi, Xiang Li, Yong Deng, Shy-Jay Lin, Wilman Tsai, Serena Eley, Wei-Gang Wang, Julie A. Borchers, Evgeny Y. Tsymbal, Shan X. Wang
Summary: By utilizing unconventional spins generated in a MnPd3 thin film grown on an oxidized silicon substrate, the authors observed both conventional spin-orbit torques and unconventional out-of-plane and in-plane anti-damping-like torques in MnPd3/CoFeB heterostructures, enabling complete field-free switching of perpendicular cobalt. These unconventional torques are attributed to the low symmetry of the (114)-oriented MnPd3 films. The results provide a path towards practical spin channels in ultrafast magnetic memory and logic devices.
Article
Physics, Multidisciplinary
Ding-Fu Shao, Yuan-Yuan Jiang, Jun Ding, Shu-Hui Zhang, Zi-An Wang, Rui-Chun Xiao, Gautam Gurung, W. J. Lu, Y. P. Sun, Evgeny Y. Tsymbal
Summary: It is demonstrated that fully compensated antiferromagnets can support Néel spin currents, which can be used to drive spin-dependent transport phenomena in antiferromagnetic tunnel junctions (AFMTJs). The study uncovers the potential of fully compensated antiferromagnets and opens a new route for efficient information writing and reading in antiferromagnetic spintronics.
PHYSICAL REVIEW LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Tengfei Cao, Guodong Ren, Ding -Fu Shao, Evgeny Y. Tsymbal, Rohan Mishra
Summary: The recent observation of ferroelectricity in binary metal oxides, such as HfO2, ZrO2, Hf0.5Zr0.5O2, and Ga2O3, has attracted much attention. Hole doping is proposed to play a key role in stabilizing polar phases in these oxides. First-principles calculations demonstrate that holes mainly occupy one of the oxygen sublattices and their localization enhances the electrostatic energy of the system, making the polar phase more stable at high concentrations. The electrostatic mechanism is responsible for the stabilization of the ferroelectric phase in HfO2 doped with elements that introduce holes to the system.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Multidisciplinary Sciences
Cuimei Cao, Shiwei Chen, Rui-Chun Xiao, Zengtai Zhu, Guoqiang Yu, Yangping Wang, Xuepeng Qiu, Liang Liu, Tieyang Zhao, Ding-Fu Shao, Yang Xu, Jingsheng Chen, Qingfeng Zhan
Summary: Cubic materials are not expected to exhibit anisotropy in transport phenomena, but we report an anomalous anisotropy of spin current in the (001) film of the noncollinear antiferromagnetic spin source Mn3Pt. This anisotropy originates from the intertwined time reversal-odd and time reversal-even spin Hall effects. By analyzing the symmetry and characterizing the current-induced spin torques in Mn3Pt-based heterostructures, we find that the spin current in Mn3Pt (001) exhibits exotic dependencies on the current direction for all spin components, deviating from that in conventional cubic systems.
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Ding-Fu Shao, Shu-Hui Zhang, Rui-Chun Xiao, Zi-An Wang, W. J. Lu, Y. P. Sun, Evgeny Y. Tsymbal
Summary: In this study, we demonstrate the realization of a spin-neutral tunneling anomalous Hall effect (TAHE) in an antiferromagnetic (AFM) tunnel junction driven by spin-neutral currents. We show that the symmetry mismatch between the AFM electrode and the nonmagnetic barrier with strong spin-orbit coupling (SOC) results in spin-dependent momentum filtering, generating transverse Hall currents in each electrode. This finding opens up new possibilities for research in magnetoelectronics and spintronics.
