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Theoretical understanding of correlation between magnetic phase transition and the superconducting dome in high-Tc cuprates

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Science China(Physics,Mechanics & Astronomy) 2024年第2期67卷 167-173页

作者： Chen Zhang Cai-Xin Zhang Su-Huai Wei Haiqing Lin hui-xiong deng State Key Laboratory of Superlattices and Microstructures Institute of SemiconductorsChinese Academy of SciencesBeijing 100083China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Beijing Computational Science Research Center Beijing 100193China

Many issues concerning the origin of high-temperature superconductivity(HTS)are still under *** example,how the magnetic order varies with doping and its relationship with the superconducting temperature(Tc);and why Tcalways peaks near the quantum critical *** this paper,taking hole-doped La_(2)CuO_(4)as a classical example,we employ the first-principles band structure and total energy calculations with Monte Carlo simulations to explore how the symmetry-breaking magnetic ground state evolves with hole doping and the origin of a dome-shaped superconductivity region in the phase *** demonstrate that the local antiferromagnetic order and doping play key roles in determining the electron-phonon coupling,thus ***,the La_(2)CuO_(4)possesses a checkerboard local antiferromagnetic ground *** the hole doping increases,Tcincreases with the enhanced electron-phonon coupling *** as the doping increases further,the strength of the antiferromagnetic interaction weakens and spin fluctuation *** the critical doping level,a magnetic phase transition occurs that reduces the local antiferromagnetism-assisted electron-phonon coupling,thus diminishing the *** superconductivity disappears in the heavily overdoped region when the ferromagnetic order *** observations could account for why cuprates have a dome-shaped superconductivity region in the phase *** study,thus,contributes to a fundamental understanding of the correlation between doping,local magnetic order,and superconductivity of HTS.

关键词： high-temperature superconductivity antiferromagnetic order electron-phonon coupling doping effect cuprates

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First-principles study of defect control in thin-film solar cell materials

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Science China(Physics,Mechanics & Astronomy) 2021年第3期64卷 28-45页

作者： hui-xiong deng RuYue Cao Su-Huai Wei State Key Laboratory of Superlattices and Microstructures Institute of SemiconductorsChinese Academy of SciencesBeijing 100083China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Beijing Computational Science Research Center Beijing 100193China

A solar cell is a photovoltaic device that converts solar radiation energy to electrical energy, which plays a leading role in alleviating global energy shortages and decreasing air pollution levels typical of conventional fossil fuels. To render solar cells more efficient, high visible-light absorption rates and excellent carrier transport properties are required to generate high carrier levels and high output voltage. Hence, the core material, i.e., the absorption layer, should have an appropriate direct band gap and be effectively doped by both p-and n-types with minimal carrier traps and recombination centers. Consequently, defect properties of absorbers are critical in determining solar cell efficiency. In this work, we review recent first-principles studies of defect properties and engineering in four representative thin-film solar cells, namely CdTe, Cu(In,Ga)Se2, Cu2ZnSnS4, and halide perovskites. The focal points include basic electronic and defect properties, existing problems, and possible solutions in engineering defect properties of those materials to optimize solar cell efficiency.

关键词： first-principles study thin-film solar cells defect engineering energy conversion efficiency

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Band structure engineering and defect control of oxides for energy applications

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Chinese Physics B 2018年第11期27卷 112-119页

作者： hui-xiong deng Jun-Wei Luo Su-Huai Wei State Key Laboratory of Superlattices and Microstructures Institute of Semiconductors Chinese Academy of Sciences Beijing 100083 China University of Chinese Academy of Sciences Beijing 100049 China Beijing Computational Science Research Center Beijing 100193 China

Metal oxides play an essential role in modern optoelectronic devices because they have many unique physical properties such as structure diversity, superb stability in solution, good catalytic activity, and simultaneous high electron conductivity and optical transmission. Therefore, they are widely used in energy-related optoelectronic applications such as photovoltaics and photoelectrochemical（PEC） fuel generation. In this review, we mainly discuss the structure engineering and defect control of oxides for energy applications, especially for transparent conducting oxides（TCOs） and oxide catalysts used for water splitting. We will review our current understanding with an emphasis on the contributions of our previous theoretical modeling, primarily based on density functional theory. In particular, we highlight our previous work：（i） the fundamental principles governing the crystal structures and the electrical and optical behaviors of TCOs;（ii） band structures and defect properties for n-type TCOs;（iii） why p-type TCOs are difficult to achieve;（iv） how to modify the band structure to achieve p-type TCOs or even bipolarly dopable TCOs;（v） the origin of the high-performance of amorphous TCOs; and（vi） band structure engineering of bulk and nano oxides for PEC water splitting. Based on the understanding above, we hope to clarify the key issues and the challenges facing the rational design of novel oxides and propose new and feasible strategies or models to improve the performance of existing oxides or design new oxides that are critical for the development of next-generation energy-related applications.

关键词： band-structure engineering defect control oxides density functional theory

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Quantum engineering of non-equilibrium efficient p-doping in ultra-wide band-gap nitrides

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Light(Science & Applications) 2021年第4期10卷 671-680页

作者： Ke Jiang Xiaojuan Sun Zhiming Shi Hang Zang Jianwei Ben hui-xiong deng Dabing Li State Key Laboratory of Lum inescence and Applications Changchun Institute of OpticsRne Mechanics and PhysicsChinese Academy of SciencesDongnanhu Road No.3888Changchun 130033China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesYuquan Road No.19Beijing 100049China State Key Laboratory of Superlattices and M icrostruaures Institute of SemiconductorsChinese Academy of SciencesQinghuadong Road No.35Beijing 100083China

Ultra-wide band-gap nitrides have huge potential in micro-and optoelectronics due to their tunable wide band-gap,high breakdown field and energy density,excellent chemical and thermal ***,their application has been severely hindered by the low p-doping efficiency,which is ascribed to the ultrahigh acceptor activation energy originated from the low valance band ***,a valance band modulation mode is proposed and a quantum engineering doping method is conducted to achieve high-efficient p-type ultra-wide band-gap nitrides,in which GaN quantum-dots are buried in nitride matrix to produce a new band edge and thus to tune the dopant activation *** non-equilibrium doping techniques,quantum engineering doped AIGaN:Mg with Al content of 60%is successfully *** Mg activation energy has been reduced to about 21 meV,and the hole concentration reaches higher than 10^(18)cm^(-3)at room ***,similar activation energies are obtained in AIGaN with other Al contents such as 50%and 70%;indicating the universality of the quantum engineering doping ***,deep-ultraviolet light-emission diodes are fabricated and the improved performance further demonstrates the validity and merit of the *** the quantum material growth techniques developing,this method would be prevalently available and tremendously stimulate the promotion of ultra-wide band-gap semiconductor-based devices.

关键词： doping breakdown quantum

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Structural Phase Transition and a Mutation of Electron Mobility in Zn_xCd_(1-x)O Alloys

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Chinese Physics Letters 2018年第5期35卷 87-90页

作者： Ya-Wei Zhang Kai-Ke Yang hui-xiong deng State Key Laboratory of Superlattices and Microstructures Institute of Semiconductors Chinese Academy of SciencesBeijing 100083 School of Physical Sciences University of Chinese Academy of SciencesBeijing 100049

We investigate the electronic structures and phase stability of ZnO, CdO and the related alloys in rocksalt（B1）and wurzite（B4） crystal, using the first-principle density functional theory within the hybrid functional approximation. By varying the concentration of Zn components from 0% to 100%, we find that the Zn_xCd（1-x）O alloy undergoes a phase transition from octahedron to tetrahedron at x = 0.32, in agreement with the recent experimental findings. The phase transition leads to a mutation of the electron mobility originated from the changes of the effective mass. Our results qualify Zn O/Cd O alloy as an attractive candidate for photo-electrochemical and solar cell power applications.

关键词： Structural Phase Transition and a Mutation of Electron Mobility in Zn_xCd x)O Alloys Zn

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High-performance phosphorene electromechanical actuators

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npj Computational Materials 2020年第1期6卷 1439-1445页

作者： Bozhao Wu hui-xiong deng Xiangzheng Jia Langquan Shui Enlai Gao Ze Liu Department of Engineering Mechanics School of Civil EngineeringWuhan UniversityWuhanHubei 430072China State Key Laboratory of Superlattices and Microstructures Institute of SemiconductorsChinese Academy of SciencesBeijing 100083China

Phosphorene,a two-dimensional material that can be exfoliated from black phosphorus,exhibits remarkable mechanical,thermal,electronic,and optical *** this work,we demonstrate that the unique structure of pristine phosphorene endows this material with exceptional quantum-mechanical performance by using first-principles calculations.

关键词： performance exceptional ene

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Group velocity matters for accurate prediction of phonon-limited carrier mobility

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Chinese Physics B 2021年第8期30卷 449-455页

作者： Qiao-Lin Yang hui-xiong deng Su-Huai Wei aJun-Wei Luo State Key Laboratory of Superlattices and Microstructures Institute of SemiconductorsChinese Academy of SciencesBeijing 100083China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Beijing Computational Science Research Center Beijing 100193China Beijing Academy of Quantum Information Sciences Beijing 100193China

First-principles approaches have recently been developed to replace the phenomenological modeling approaches with adjustable parameters for calculating carrier mobilities in ***,in addition to the high computational cost,it is still a challenge to obtain accurate mobility for carriers with a complex band structure,e.g.,hole mobility in common ***,we present a computationally efficient approach using isotropic and parabolic bands to approximate the anisotropy valence bands for evaluating group velocities in the first-principles *** treatment greatly reduces the computational cost in two ways:relieves the requirement of an extremely denseκmesh to obtain a smooth change in group velocity,and reduces the 5-dimensional integral to 3-dimensional *** Si and SiC as two examples,we find that this simplified approach reproduces the full first-principles calculation for *** we use experimental effective masses to evaluate the group velocity,we can obtain hole mobility in excellent agreement with experimental data over a wide temperature *** findings shed light on how to improve the first-principles calculations towards predictive carrier mobility in high accuracy.

关键词： electron-phonon interaction phonon-limited hole mobility Boltzmann transport equation

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The origin of electronic band structure anomaly in topological crystalline insulator group-Ⅳ tellurides

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npj Computational Materials 2015年第1期1卷 32-37页

作者： Zhen-Yu Ye hui-xiong deng hui-Zhen Wu Shu-Shen Li Su-Huai Wei Jun-Wei Luo Department of Physics State Key Laboratory for Silicon MaterialsZhejiang UniversityHangzhouChina State Key Laboratory of Superlattices and Microstructures Institute of SemiconductorsChinese Academy of SciencesBeijingChina National Renewable Energy Laboratory GoldenCOUSA.

Group-Ⅳ tellurides have exhibited exotic band ***,despite the fact that Sn sits between Ge and Pb in the same column of the periodic table,cubic SnTe is a topological crystalline insulator with band inversion,but both isovalent GeTe and PbTe are trivial semiconductors with normal band *** performing first-principles band structure calculations,we unravel the origin of this abnormal behaviour by using symmetry analysis and the atomic orbital energy levels and atomic sizes of these *** group-Ⅳ tellurides,the s lone pair band of the group-Ⅳ element is allowed by symmetry to couple with the anion valence p band at the L-point,and such s–p coupling leads to the occurrence of bandgap at the *** find that such s–p coupling is so strong in SnTe that it inverts the band order near the bandgap;however,it is not strong enough in both GeTe and PbTe,so they remain normal *** reason for this is the incomplete screening of the core of the relatively tight-binding Ge 4s orbital by its 3d orbitals and the large atomic size and strong relativistic effect in Pb,***,we also find that the rhombohedral distortion removes the inversion symmetry and the reduced s–p coupling transforms theα-SnTe back to a normal *** study demonstrates that,in addition to spin–orbital coupling,strain and interface dipole fields,inter-orbital coupling is another effective way to engineer the topological insulators.

关键词： topological orbital symmetry

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Origin of the anomalous trends in band alignment of GaX/ZnGeX_2(X = N, P, As, Sb) heterojunctions

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Journal of Semiconductors 2019年第4期40卷 17-21页

作者： Ruyue Cao hui-xiong deng Jun-Wei Luo Su-Huai Wei State Key Laboratory of Superlattices and Microstructures Institute of Semiconductors Chinese Academy of Sciences University of Chinese Academy of Sciences Synergetic Innovation Center of Quantum Information and Quantum Physics University of Science and Technology of China Beijing Computational Science Research Center

Utilizing first-principles band structure method, we studied the trends of electronic structures and band offsets of the common-anion heterojunctions GaX/ZnGeX_2(X = N, P, As, Sb). Here, ZnGeX_2 can be derived by atomic transmutation of two Ga atoms in GaX into one Zn atom and one Ge atom. The calculated results show that the valence band maximums(VBMs) of GaX are always lower in energy than that of ZnGeX_2, and the band offset decreases when the anion atomic number increases. The conduction band minimums(CBMs) of ZnGeX_2 are lower than that of GaX for X = P, As, and Sb, as expected. However, surprisingly, for ZnGeN2, its CBM is higher than GaN. We found that the coupling between anion p and cation d states plays a decisive role in determining the position of the valence band maximum, and the increased electronegativity of Ge relative to Ga explains the lower CBMs of ZnGeX_2 for X = P, As, and Sb. Meanwhile, due to the high ionicity, the strong coulomb interaction is the origin of the anomalous behavior for nitrides.

关键词： GaX/ZnGeX2 heterojunctions band offsets atomic orbital coupling

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Reviewing and understanding the stability mechanism of halide perovskite solar cells

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InfoMat 2020年第6期2卷 1034-1056页

作者： Cai-Xin Zhang Tao Shen Dan Guo Li-Ming Tang Kaike Yang hui-xiong deng Department of Applied Physics School of Physics and ElectronicsHunan UniversityChangshaChina State Key Laboratory of Superlattices and Microstructures Institute of SemiconductorsChinese Academy of SciencesBeijingChina Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijingChina

Finding sustainable and renewable energy to replace traditional fossil fuel is critical for reducing greenhouse gas emission and avoiding environment *** cells that convert energy of sunlight into electricity offer a viable route for solving this *** present,halide perovskites are the most potential candidate materials for solar cell with considerable power conversion efficiency,whereas their stability remains a *** this work,we summarize four different key factors that influence the stability of halide perovskites:(a)effect of environmental moisture on the degradation of halide *** performance of halide perovskite solar cells is reduced due to hydrated crystal hinders the diffusion of photo-generated carriers,which can be solved by materials encapsulation technique;(b)photoinduced *** uncovering the underlying physical mechanism,we note that materials engineering or novel device structure can extend the working life of halide perovskites under continuous light exposure;(c)thermal *** perovskites are rapidly degraded into PbI2 and volatile substances as heating due to lower formation energy,whereas hybrid perovskite is little changed;(d)electric field effect in the degradation of halide *** electric field impacts significantly on the carrier separation,changes direction of photo-induced currents and generates switchable photovoltaic *** each key factor,we have shown in detail the underlying physical mechanisms and discussed the strategies to overcome this stability *** expect this review from both theoretical and experimental points of view can be beneficial for development of perovskite solar cell materials and promotes practical applications.

关键词： ion diffusion perovskite solar cell stability mechanism

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