Peitao Liu

Chinese Academy of Sciences

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Xing‐Qiu Chen

First Affiliated Hospital of Chongqing Medical University

Daqiang Gao

Lanzhou University

Jiangxu Li

Chinese Academy of Sciences

Jian-Tao Wang

Chinese Academy of Sciences

Jingyan Zhang

University of Science and Technology Beijing

Haiyang Niu

Northwestern Polytechnical University

Mingfeng Liu

Chinese Academy of Sciences

Bo Yang

Northeastern University

Liang Zuo

Northeastern University

Haile Yan

Northeastern University

Cooperative Institutions

Chinese Academy of Sciences

University of Science and Technology of China

Northeastern University

Lanzhou University

Technical University of Darmstadt

Institute of Metals Research

Shandong University

Tsinghua University

Universidad del Noreste

Sichuan University

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Parent structures of near-ambient nitrogen-doped lutetium hydride superconductor

Physical review. B./Physical review. B (2023)

Mingfeng Liu Xiangyang Liu Jiangxu Li Jiaxi Liu Yan Sun

Recently, near-ambient superconductivity has been experimentally evidenced in a nitrogen-doped lutetium hydride [Nature (London) 615, 244 (2023)], which yields a remarkable maximum ${T}_{c}$ of 294 K at just 10 kbar. However, due to the difficulty of x-ray diffraction (XRD) in identifying light elements, such as hydrogen and nitrogen, the crystal structure of the superconductor remains elusive, in particular, for the actual stoichiometry of hydrogen and nitrogen and their atomistic positions. This holds even for its parent structure. Here, we set out to address this issue by performing a thorough density functional theory study on the structural, electronic, dynamical, and optical properties of lutetium hydrides. Through thermal and lattice dynamic analysis as well as XRD and superconductor color comparisons, we unambiguously clarified that the parent structures are a mixture of the dominant ${\mathrm{LuH}}_{2}$ phase of the ${\mathrm{CaF}}_{2}$ type (instead of the originally proposed ${\mathrm{LuH}}_{3}$ structure of the $Fm\overline{3}m$ space group) and the minor LuH phase of the NaCl type.

Lutetium

Stoichiometry

10.1103/physrevb.108.l020102

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Citations (33)

Flatband λ-Ti3O5 towards extraordinary solar steam generation

Nature (2023)

Bo Yang Zhiming Zhang Peitao Liu Xiankai Fu Jian-Tao Wang

Solar fuel

Nanoporous

10.1038/s41586-023-06509-3

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Citations (202)

Van der Waals polarity-engineered 3D integration of 2D complementary logic

Nature (2024)

Yimeng Guo Jiangxu Li Xuepeng Zhan Chunwen Wang Min Li

Abstract Vertical three-dimensional integration of two-dimensional (2D) semiconductors holds great promise, as it offers the possibility to scale up logic layers in the z axis 1–3 . Indeed, vertical complementary field-effect transistors (CFETs) built with such mixed-dimensional heterostructures 4,5 , as well as hetero-2D layers with different carrier types 6–8 , have been demonstrated recently. However, so far, the lack of a controllable doping scheme (especially p-doped WSe 2 (refs. 9–17 ) and MoS 2 (refs. 11,18–28 )) in 2D semiconductors, preferably in a stable and non-destructive manner, has greatly impeded the bottom-up scaling of complementary logic circuitries. Here we show that, by bringing transition metal dichalcogenides, such as MoS 2 , atop a van der Waals (vdW) antiferromagnetic insulator chromium oxychloride (CrOCl), the carrier polarity in MoS 2 can be readily reconfigured from n- to p-type via strong vdW interfacial coupling. The consequential band alignment yields transistors with room-temperature hole mobilities up to approximately 425 cm 2 V −1 s −1 , on/off ratios reaching 10 6 and air-stable performance for over one year. Based on this approach, vertically constructed complementary logic, including inverters with 6 vdW layers, NANDs with 14 vdW layers and SRAMs with 14 vdW layers, are further demonstrated. Our findings of polarity-engineered p- and n-type 2D semiconductor channels with and without vdW intercalation are robust and universal to various materials and thus may throw light on future three-dimensional vertically integrated circuits based on 2D logic gates.

Polarity (international relations)

10.1038/s41586-024-07438-5

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Citations (22)

Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations

Nature Communications (2024)

Mingfeng Liu Jian-Tao Wang Junwei Hu Peitao Liu Haiyang Niu

Abstract Reconstructive phase transitions involving breaking and reconstruction of primary chemical bonds are ubiquitous and important for many technological applications. In contrast to displacive phase transitions, the dynamics of reconstructive phase transitions are usually slow due to the large energy barrier. Nevertheless, the reconstructive phase transformation from β - to λ -Ti 3 O 5 exhibits an ultrafast and reversible behavior. Despite extensive studies, the underlying microscopic mechanism remains unclear. Here, we discover a kinetically favorable in-plane nucleated layer-by-layer transformation mechanism through metadynamics and large-scale molecular dynamics simulations. This is enabled by developing an efficient machine learning potential with near first-principles accuracy through an on-the-fly active learning method and an advanced sampling technique. Our results reveal that the β − λ phase transformation initiates with the formation of two-dimensional nuclei in the a b -plane and then proceeds layer-by-layer through a multistep barrier-lowering kinetic process via intermediate metastable phases. Our work not only provides important insight into the ultrafast and reversible nature of the β − λ transition, but also presents useful strategies and methods for tackling other complex structural phase transitions.

Metadynamics

Metastability

10.1038/s41467-024-47422-1

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Citations (6)

First-principles studies of hydrogen behavior interacting with oxygen-enriched nanostructured particles in the ODS steels

International Journal of Hydrogen Energy (2014)

Weiwei Xing Xing‐Qiu Chen Peitao Liu Xin Wang Pengcheng Zhang

Nanoclusters

10.1016/j.ijhydene.2014.09.036

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Citations (8)

Author Correction: Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations

Nature Communications (2025)

Mingfeng Liu Jian-Tao Wang Junwei Hu Peitao Liu Haiyang Niu

Dynamics

10.1038/s41467-025-56264-4

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2D (NH4)BiI3 enables non-volatile optoelectronic memories for machine learning

Nature Communications (2025)

Bo Tong Jiajun Xu Jinhong Du Peitao Liu Tengda Du

Machine learning is the core of artificial intelligence. Using optical signals for training and converting them into electrical signals for inference, combines the strengths of both, and thus can greatly improve machine learning efficiency. Optoelectronic memories are the hardware foundation for this strategy. However, the existing optoelectronic memories cannot modulate a large number of non-volatile resistive states using ultra-short and ultra-dim light pulses, leading to low training accuracy, slow computing speed and high energy consumption. Here, we synthesized a van der Waals layered photoconductive material, (NH4)BiI3, with excellent photoconductivity and strong dielectric screening effect. We further employed it as the photosensitive control gate in a floating-gate transistor, replacing the commonly used metal control gate, to construct an optical floating gate transistor which achieves adjustable synaptic weights under ultra-dim light without gate voltage assistance. Moreover, it shows ultra-low training energy consumption to generate a non-volatile state and the largest resistive state numbers among the known non-volatile optoelectronic memories. These exceptional performances enable the construction of one-transistor-one-memory device arrays to achieve ~99% accuracy in Artificial Neural Networks. Moreover, the device arrays can match the performance of GPU in YOLOv8 while greatly reducing energy consumption. The authors synthesise a Bi-based halide and use it as a photosensitive control gate in a floating-gate transistor, enabling a non-volatile optoelectronic memory with ultra-low energy consumption and large resistive state numbers, for high-accuracy machine learning.

10.1038/s41467-025-56819-5

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Atomically Thin B doped g-C3N4 Nanosheets: High-Temperature Ferromagnetism and calculated Half-Metallicity

Scientific Reports (2016)

Daqiang Gao Yonggang Liu Peitao Liu Mingsu Si Desheng Xue

Abstract Since the graphitic carbon nitride (g-C 4 N 3 ), which can be seen as C-doped graphitic-C 3 N 4 (g-C 3 N 4 ), was reported to display ferromagnetic ground state and intrinsic half-metallicity (Du et al ., PRL , 108 , 197207 , 2012 ), it has attracted numerous research interest to tune the electronic structure and magnetic properties of g-C 3 N 4 due to their potential applications in spintronic devices. In this paper, we reported the experimentally achieving of high temperature ferromagnetism in metal-free ultrathin g-C 3 N 4 nanosheets by introducing of B atoms. Further, first-principles calculation results revealed that the current flow in such a system was fully spin-polarized and the magnetic moment was mainly attributed to the p orbital of N atoms in B doped g-C 3 N 4 monolayer, giving the theoretic evidence of the ferromagnetism and half-metallicity. Our finding provided a new perspective for B doped g-C 3 N 4 spintronic devices in future.

Graphitic carbon nitride

10.1038/srep35768

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Citations (108)

P Dopants Triggered New Basal Plane Active Sites and Enlarged Interlayer Spacing in MoS₂ Nanosheets toward Electrocatalytic Hydrogen Evolution

ACS Energy Letters (2017)

Peitao Liu Jingyi Zhu Jingyan Zhang Pinxian Xi Kun Tao

MoS2-based transition-metal chalcogenides are considered as cost-effective, highly active, and stable materials with great potential in the application of electrocatalytic hydrogen production. However, their limited quantity of active sites and poor conductivity have hampered the efficiency of hydrogen production. Combining calculations and experiments, we demonstrate that P dopants could be the new active sites in the basal plane of MoS2 and help improve the intrinsic electronic conductivity, leading to a significantly improved activity for hydrogen evolution. Furthermore, the P-doped MoS2 nanosheets show enlarged interlayer spacing, facilitating hydrogen adsorption and release progress. Experimental results indicate that the P-doped MoS2 nanosheets with enlarged interlayer spacing exhibit remarkable electrocatalytic activity and good long-term operational stability (with Tafel slope of 34 mV/dec and an extremely low overpotential of ∼43 mV at 10 mA/cm2) . Our method demonstrated a facile technology for improving the electrocatalytic efficiency of MoS2 for hydrogen evolution reaction through nonmetal doping, which could be explored to enhance and understand the catalytic properties of other transition-metal chalcogenides.

Overpotential

10.1021/acsenergylett.7b00111

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Citations (334)

Deciphering the phase transition-induced ultrahigh piezoresponse in (K,Na)NbO3-based piezoceramics

Nature Communications (2022)

Mao‐Hua Zhang Chen Shen Changhao Zhao Mian Dai Fang‐Zhou Yao

Here, we introduce phase change mechanisms in lead-free piezoceramics as a strategy to utilize attendant volume change for harvesting large electrostrain. In the newly developed (K,Na)NbO3 solid-solution at the polymorphic phase boundary we combine atomic mapping of the local polar vector with in situ synchrotron X-ray diffraction and density functional theory to uncover the phase change and interpret its underlying nature. We demonstrate that an electric field-induced phase transition between orthorhombic and tetragonal phases triggers a dramatic volume change and contributes to a huge effective piezoelectric coefficient of 1250 pm V-1 along specific crystallographic directions. The existence of the phase transition is validated by a significant volume change evidenced by the simultaneous recording of macroscopic longitudinal and transverse strain. The principle of using phase transition to promote electrostrain provides broader design flexibility in the development of high-performance piezoelectric materials and opens the door for the discovery of high-performance future functional oxides.

Phase boundary

Tetragonal crystal system

Piezoresponse force microscopy

Orthorhombic crystal system

10.1038/s41467-022-31158-x

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Citations (70)