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学者姓名：崔洪花
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Abstract ：
In this work, cation vacancies induced the tetrahedral distortion, enhancing the second harmonic generation (SHG) response in the diamond-like (DL) structure compounds. Concretely, the high valence and electronegativity of P5+ were introduced to substitute the Ge4+ in Cd4GeS6, which shows a general SHG response of 1.1 x AgGaS2 (AGS) at 2050 nm. Thus, the isomorphic defective DL Cd3.5PS6 was obtained with inherent Cd2+ vacancies, leading to an 8.5-fold increase in [CdS4] tetrahedral distortion degree than Cd4GeS6. As a result, Cd3.5PS6 has a high SHG response of 2 x AGS at 2050 nm and a laser-induced damage threshold (LIDT) of 9.4 x AGS. Furthermore, equivalent Hg2+ substitution concentrates Cd2+ vacancies at the Cd(2) site, leading to a 2.66-fold [CdS4] tetrahedral distortion degree than Cd3.5PS6. Consequently, Hg0.5Cd3PS6 possesses a high SHG response of 2.73 x AGS at 2050 nm and LIDT of 5 x AGS with a birefringence of 0.076@2050 nm. The results indicate that the cation vacancies and radius scale of mixed atoms provide effective ways to design high-performance nonlinear optical crystals.
Keyword ：
cation vacancies cation vacancies diamond-like structure diamond-like structure distortion degree distortion degree mid-infrared nonlinear optical mid-infrared nonlinear optical polarizability polarizability
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| GB/T 7714 | Guo, Weiping , Zhang, Yongjia , Cui, Hong-Hua et al. Vacancy-driven tetrahedral distortion leading to exceptional second harmonic generation [J]. | SCIENCE CHINA-MATERIALS , 2025 . |
| MLA | Guo, Weiping et al. "Vacancy-driven tetrahedral distortion leading to exceptional second harmonic generation" . | SCIENCE CHINA-MATERIALS (2025) . |
| APA | Guo, Weiping , Zhang, Yongjia , Cui, Hong-Hua , Li, Xin-Xiong , Li, Lingyun , Yu, Yan et al. Vacancy-driven tetrahedral distortion leading to exceptional second harmonic generation . | SCIENCE CHINA-MATERIALS , 2025 . |
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PbSe is considered a candidate for Te-free thermoelectric materials with the same crystal structure and similar band structure as PbTe. Cu is predicted to introduce impurity energy levels near the valence band of PbSe and increase the Seebeck coefficient. However, the low solid solubility of Cu greatly restricts the improvement of thermoelectric performance for p-type PbSe. The Hume-Rothery rule can guide the study of solid solution formation conditions and stability. In this study, one Pb2+ is successfully replaced with two Cu+ in the PbSe matrix, referencing the Hume–Rothery rule, facilitating three-valence-band convergence. Meanwhile, the Pb off-centered caused by the Coulomb force of two Cu+ results in the softening phonon mode, synergistically enhancing the power factor and reducing the lattice thermal conductivity. Furthermore, the lowest valence band convergence onset temperature of ≈500 K is achieved for Pb0.98Ag0.02Se-2%Cu2Se with further Ag-doping. An average power factor of ≈15.1 µW cm−1 K−2 and an average ZT of ≈0.66 from 300 to 773 K are obtained, which are better than other p-type PbSe thermoelectric materials. These results indicate that referring to the Hume–Rothery rule can be a promising strategy for enhancing solid solubility and thermoelectric performance. © 2025 Wiley-VCH GmbH.
Keyword ：
Hume–Rothery rule Hume–Rothery rule p-type PbSe p-type PbSe softening phonon modes softening phonon modes thermoelectric thermoelectric three-valence-band convergence three-valence-band convergence
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| GB/T 7714 | Chen, Z. , Cui, H.-H. , Wu, M. et al. Decoupling of Carrier-Phonon Transport in PbSe with Dumbbell-Like Occupied Cu+ by Referencing Hume–Rothery Rule [J]. | Advanced Functional Materials , 2025 . |
| MLA | Chen, Z. et al. "Decoupling of Carrier-Phonon Transport in PbSe with Dumbbell-Like Occupied Cu+ by Referencing Hume–Rothery Rule" . | Advanced Functional Materials (2025) . |
| APA | Chen, Z. , Cui, H.-H. , Wu, M. , Guo, W. , Zheng, Y. , Ming, H. et al. Decoupling of Carrier-Phonon Transport in PbSe with Dumbbell-Like Occupied Cu+ by Referencing Hume–Rothery Rule . | Advanced Functional Materials , 2025 . |
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Achieving high-stability thermoelectric materials with excellent average power factor and figure of merit is crucial for maximizing the output power density and conversion efficiency of thermoelectric devices. In this study, GaSb is added to PbSe as an n-type dopant to form stable solid solutions. Doping with GaSb flattens the conduction band and reduces the energy difference between the Sigma and L conduction bands, thereby significantly improving the Seebeck coefficient. Herein, the Ga and Sb atoms co-occupy the vacant Pb sites, unlike in the case of traditional single-element doping, as is verified by density functional theory calculations. The resultant structural distortion is confirmed via transmission electron microscopy. This local structure distortion caused by GaSb doping reduces the lattice thermal conductivity. Consequently, the Pb-0.99875(GaSb)(0.00125)Se sample exhibits a record-high average power factor of similar to 22.37 mu W cm(-1) K-2 and a high average figure of merit of similar to 0.94 in the temperature range of 300-873 K. Furthermore, the introduction of interstitial Cu and discordant Zn atoms further reduces the lattice thermal conductivity. The Pb-0.99875(GaSb)(0.00125)Zn0.01Se1.01-0.3%Cu sample exhibits a low lattice thermal conductivity of similar to 0.4 W m(-1) K-1 at 873 K and a record-high average figure of merit of similar to 1.01 in the temperature range of 300-873 K.
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| GB/T 7714 | Zhou, Jing , Cui, Hong-Hua , Liu, Yukun et al. Conduction band convergence and local structure distortion for superior thermoelectric performance of GaSb-doped n-type PbSe thermoelectrics [J]. | NATURE COMMUNICATIONS , 2025 , 16 (1) . |
| MLA | Zhou, Jing et al. "Conduction band convergence and local structure distortion for superior thermoelectric performance of GaSb-doped n-type PbSe thermoelectrics" . | NATURE COMMUNICATIONS 16 . 1 (2025) . |
| APA | Zhou, Jing , Cui, Hong-Hua , Liu, Yukun , Ming, Hongwei , Yu, Yan , Dravid, Vinayak P. et al. Conduction band convergence and local structure distortion for superior thermoelectric performance of GaSb-doped n-type PbSe thermoelectrics . | NATURE COMMUNICATIONS , 2025 , 16 (1) . |
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Electrochemical CO2 reduction reaction (CO2RR) represents a sustainable approach to alleviate the global concern associated with excessive CO2 emission. Recently, metal-based sulfides are emerged as a special class of electrocatalysts for efficient formate production, which however suffer from massive S loss during CO2RR due to the compositional reduction. Herein, we synthesize a series of tin sulfides with high crystallinity (i.e., SnS, Sn2S3, and SnS2) as model catalysts, and reveal that the strength distribution of Sn-S bonds in atomic configurations is essential for efficient formate production. Typically, the strong and uniformly distributed Sn-S bonds in SnS2 are beneficial for inhibiting S leaching and forming favorable Sn/SnS2 heterointerfaces for CO2RR, while the weaker Sn-S bonds in SnS promote the reduction into metallic Sn. Specially, the Sn2S3 with mixed bonding strengths undergoes consecutive dissociation, starting from cleaving the weakest Sn-S bonds and then inducing accelerative reduction. Resultantly, the SnS2 achieves the highest Faraday efficiency of 93.8%+/- 0.59% at -1.0 V-RHE and a high partial current density of 195.3 mA cm(-2) at -1.2 V-RHE. This study could provide insight into the role of metal-sulfur bonds in catalysts for efficient CO2-to-formate conversion.
Keyword ：
bond strength bond strength CO2 reduction CO2 reduction formate formate S loss S loss tin sulfides tin sulfides
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| GB/T 7714 | Hou, Guoyu , Cui, Honghua , Li, Yicheng et al. Strong and uniform Sn-S bond strength in tin sulfides-based electrocatalysts enables efficient CO2-to-formate conversion [J]. | SCIENCE CHINA-MATERIALS , 2025 , 68 (5) : 1602-1610 . |
| MLA | Hou, Guoyu et al. "Strong and uniform Sn-S bond strength in tin sulfides-based electrocatalysts enables efficient CO2-to-formate conversion" . | SCIENCE CHINA-MATERIALS 68 . 5 (2025) : 1602-1610 . |
| APA | Hou, Guoyu , Cui, Honghua , Li, Yicheng , Liu, Ya , Yang, Zhenyi , Zhao, Ming et al. Strong and uniform Sn-S bond strength in tin sulfides-based electrocatalysts enables efficient CO2-to-formate conversion . | SCIENCE CHINA-MATERIALS , 2025 , 68 (5) , 1602-1610 . |
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Birefringent crystals play an irreplaceable role in optical systems by adjusting the polarization state of light in optical devices. This work successfully synthesized a new thiophosphate phase of B-Pb3 P2 S8 through the high-temperature solid-state spontaneous crystallization method. Different from the cubic a-Pb3 P2 S8 , the B-Pb3 P2 S8 crystallizes in the orthorhombic Pbcn space group. Notably, B-Pb3 P2 S8 shows a large band gap of 2.37 eV in lead-based chalcogenides, wide infrared transparent window (2.5-15 mu m), and excellent thermal stability. Importantly, the experimental birefringence shows the largest value of 0.26@550 nm in chalcogenides, even larger than the commercialized oxide materials. The Barder charge analysis result indicates that the exceptional birefringence effect is mainly from the Pb2 + and S2- in the [PbSn ] polyhedrons. Meanwhile, the parallelly arranged polyhedral layers could improve the structural anisotropic. Therefore, this work supports a new method for designing chalcogenides with exceptional birefringence effect in the infrared region. (c) 2024 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.
Keyword ：
Birefringent crystals Birefringent crystals Chalcogenides Chalcogenides Optical properties Optical properties Structural ansotropic Structural ansotropic
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| GB/T 7714 | Guo, Weiping , Zhu, Ying , Cui, Hong-Hua et al. B-Pb 3 P 2 S 8: A new optical crystal with exceptional birefringence effect [J]. | CHINESE CHEMICAL LETTERS , 2025 , 36 (2) . |
| MLA | Guo, Weiping et al. "B-Pb 3 P 2 S 8: A new optical crystal with exceptional birefringence effect" . | CHINESE CHEMICAL LETTERS 36 . 2 (2025) . |
| APA | Guo, Weiping , Zhu, Ying , Cui, Hong-Hua , Li, Lingyun , Yu, Yan , Luo, Zhong-Zhen et al. B-Pb 3 P 2 S 8: A new optical crystal with exceptional birefringence effect . | CHINESE CHEMICAL LETTERS , 2025 , 36 (2) . |
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Improving polarizability is an important strategy for designing high-performance mid-infrared (mid-IR) nonlinear optical (NLO) materials. The substitution of equivalent or aliovalent atoms can manipulate the polarizability by adjusting the symmetry of the polyhedron. Herein, the Li+ and Cd2+ are introduced into the Cu3PS4 as the equivalent and aliovalent dopants for the Cu site. As a result, Li+ can significantly improve the bandgap (E-g) of LixCu3-xPS4 from 2.38 to 2.88 eV, leading to a higher laser-induced damage threshold (LIDT) of 4.9 times than AgGaS2 (AGS) with a comparable second harmonic generation (SHG) response of AGS (26-45 mu m). Interestingly, Cd2+ can improve the SHG response and enlarge the E-g simultaneously. As a result, Cd0.4Cu2.2PS4 has a large SHG response of 10 x AGS at 2050 nm (26-45 mu m) and a LIDT of 2.6 x AGS. Theoretical calculations reveal that lattice vacancies induced by Cd2+ significantly boost polarizability compared to LixCu3-xPS4 with no vacancy, leading to a strong NLO response.
Keyword ：
aliovalent substitution aliovalent substitution lattice vacancies lattice vacancies Mid-IR NLO Mid-IR NLO polarizability polarizability SHG response SHG response
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| GB/T 7714 | Guo, Weiping , Fu, Yudi , Cui, Hong-Hua et al. Vacancy-Induced Extraordinary Second Harmonic Generation Response for Diamond-Like Cu3PS4 [J]. | ADVANCED OPTICAL MATERIALS , 2024 , 12 (18) . |
| MLA | Guo, Weiping et al. "Vacancy-Induced Extraordinary Second Harmonic Generation Response for Diamond-Like Cu3PS4" . | ADVANCED OPTICAL MATERIALS 12 . 18 (2024) . |
| APA | Guo, Weiping , Fu, Yudi , Cui, Hong-Hua , Li, Lingyun , Yu, Yan , Luo, Zhong-Zhen et al. Vacancy-Induced Extraordinary Second Harmonic Generation Response for Diamond-Like Cu3PS4 . | ADVANCED OPTICAL MATERIALS , 2024 , 12 (18) . |
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Although orthorhombic GeSe is predicted to have an ultrahigh figure of merit, ZT approximate to 2.5, up to now, the highest experimental value is approximate to 0.2 due to the low carrier concentration (n(H) approximate to 10(18) cm(-3)). Improving symmetry is an effective approach for enhancing the ZT of GeSe-based materials. With Te-alloying, Ge4Se3Te displays the two-dimensional hexagonal structure and high n(H) approximate to 1.23 x 10(21) cm(-3). Interestingly, Ge4Se3Te transformed from the hexagonal into the rhombohedral phase with only approximate to 2% I-V-VI2-alloying (I = Li, Na, K, Cu, Ag; V = Sb, Bi; VI = Se, Te). According to the calculated results of Ge0.82Ag0.09Bi0.09Se0.614Te0.386 single-crystal grown via AgBiTe2-alloying, it exhibits a higher valley degeneracy than the hexagonal Ge4Se3Te. For instance, AgBiTe2-alloying induces a strong band convergence and band inversion effect, resulting in a significantly enhanced Seebeck coefficient and power factor with a similar n(H) from 17 mu V K-1 and 0.63 mu W cm(-1) K-2 for pristine Ge4Se3Te to 124 mu V K-1 and 5.97 mu W cm(-1) K-2 for 12%AgBiTe2-alloyed sample, respectively. Moreover, the sharply reduced phonon velocity, nano-domain wall structure, and strong anharmonicity lead to low lattice thermal conductivity. As a result, a record-high average ZT approximate to 0.95 over 323-773 K with an excellent ZT approximate to 1.30 is achieved at 723 K.
Keyword ：
Ge4Se3Te Ge4Se3Te multi-band convergence multi-band convergence nano-domain wall structure nano-domain wall structure symmetry manipulation symmetry manipulation thermoelectricity thermoelectricity
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| GB/T 7714 | Guo, Mingjie , Cui, Hong-Hua , Guo, Weiping et al. Achieving Superior Thermoelectric Performance in Ge4Se3Te via Symmetry Manipulation with I-V-VI2 Alloying [J]. | ADVANCED FUNCTIONAL MATERIALS , 2024 , 34 (18) . |
| MLA | Guo, Mingjie et al. "Achieving Superior Thermoelectric Performance in Ge4Se3Te via Symmetry Manipulation with I-V-VI2 Alloying" . | ADVANCED FUNCTIONAL MATERIALS 34 . 18 (2024) . |
| APA | Guo, Mingjie , Cui, Hong-Hua , Guo, Weiping , Chen, Zixuan , Ming, Hongwei , Luo, Zhong-Zhen et al. Achieving Superior Thermoelectric Performance in Ge4Se3Te via Symmetry Manipulation with I-V-VI2 Alloying . | ADVANCED FUNCTIONAL MATERIALS , 2024 , 34 (18) . |
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SnTe is an intriguing alternative to PbTe for midtemperature thermoelectric applications. Despite steady progress, its performance is lagging, in part because of the large energy difference(Delta EL-Sigma) between the light (L-band) and heavy (Sigma-band) valence bands and higher lattice thermal conductivity (kappa(L)). Previous studies have shown that applying pressure can enhance the Seebeck coefficient (S) and power factor (PF) of SnTe. Inspired by this study, we showcase how the high-pressure effect can be emulated under ambient pressure by substituting Sn with atoms possessing smaller atomic radii. Specifically, Sb- and Ge-doping combined with CdTe- or CdS-alloying induce lattice shrinkage, also referred to as "chemical pressure", raising the energy of the Sigma-band. Additionally, these substituted atoms lower the contribution of Sn 5s-Te 5p antibonding states to the L-band, thereby reducing its energy and dispersion. These combined effects decrease Delta EL-Sigma from 0.36 to 0.09 eV, leading to the enhanced S and average PFavg. Notably, the PFavg, ranging from 323 to 873 K, increases from 8.1 mu W cm(-1) K-2 for pristine SnTe to 21.6 mu W cm(-1) K-2 for Sn0.79Ge0.15Sb0.06Te-5% CdTe. Furthermore, the intensified phonon scattering resulting from discordant nature of Ge and Cd atoms, creating point defects soften phonon modes, and the presence of Ge-rich nanoprecipitates lead to a substantial 62% reduction in kappa(L) at 873 K. This strong valence band convergence and enhanced phonon scattering collectively contribute to a high peak ZT of 1.5 (873 K) and high average ZT(avg) = 0.81 over the temperature range of 323-873 K.
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| GB/T 7714 | Ming, Hongwei , Luo, Zhong-Zhen , Chen, Zixuan et al. Chemical Pressure-Driven Band Convergence and Discordant Atoms Intensify Phonon Scattering Leading to High Thermoelectric Performance in SnTe [J]. | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY , 2024 , 146 (41) : 28448-28458 . |
| MLA | Ming, Hongwei et al. "Chemical Pressure-Driven Band Convergence and Discordant Atoms Intensify Phonon Scattering Leading to High Thermoelectric Performance in SnTe" . | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 146 . 41 (2024) : 28448-28458 . |
| APA | Ming, Hongwei , Luo, Zhong-Zhen , Chen, Zixuan , Cui, Hong-Hua , Zheng, Wenwen , Zou, Zhigang et al. Chemical Pressure-Driven Band Convergence and Discordant Atoms Intensify Phonon Scattering Leading to High Thermoelectric Performance in SnTe . | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY , 2024 , 146 (41) , 28448-28458 . |
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The Pb4Sb12-xBi8+xSe34 (x = 0, 1, 2, 3, 4, and 5) crystals belong to pavonite homologues composed of thick NaCl- and thin GeS-type slabs which crystallize in the C2/m space group. Pb4Sb12-xBi8+xSe34 compounds exhibit n-type semiconductor transport behavior and demonstrate excellent thermodynamic stability. These intrinsic compounds have high carrier concentrations of similar to 2.18 x 10(19) to 4.47 x 10(20) cm(-3), leading to high electrical conductivities. The two-band electronic structure results in a high Seebeck coefficient. Taking Pb4Sb9Bi11Se34 as an example, it has a remarkable Seebeck coefficient of -149.1 mu V K-1 and high electrical conductivity of similar to 118 S cm(-1). It is comparable with other pavonite at 723 K. On the other hand, due to mixed occupancies of cation sites and complex crystal structure, the Pb4Sb9Bi11Se34 features ultralow lattice thermal conductivity of similar to 0.25 W m(-1) K-1 at 723 K. The high figure of merit, ZT, of 0.48 for Pb4Sb9Bi11Se34 is obtained at 723 K.
Keyword ：
crystal structure crystal structure pavonite pavonite Pb4Sb12-x Bi8+x Se34 Pb4Sb12-x Bi8+x Se34 thermoelectric thermoelectric ultralow thermalconductivity ultralow thermalconductivity
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| GB/T 7714 | Yang, Ruizhi , Li, Xia , Ming, Hongwei et al. Crystal Structure and Thermoelectric Properties of Pavonite Homologous Pb4Sb12-x Bi8+x Se34 [J]. | ACS APPLIED ENERGY MATERIALS , 2024 , 7 (11) : 4942-4949 . |
| MLA | Yang, Ruizhi et al. "Crystal Structure and Thermoelectric Properties of Pavonite Homologous Pb4Sb12-x Bi8+x Se34" . | ACS APPLIED ENERGY MATERIALS 7 . 11 (2024) : 4942-4949 . |
| APA | Yang, Ruizhi , Li, Xia , Ming, Hongwei , Guo, Weiping , Chen, Zixuan , Cui, Hong-Hua et al. Crystal Structure and Thermoelectric Properties of Pavonite Homologous Pb4Sb12-x Bi8+x Se34 . | ACS APPLIED ENERGY MATERIALS , 2024 , 7 (11) , 4942-4949 . |
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PbS is an attractive thermoelectric material with low cost, high thermostability, and large abundance in the Earth's crust. However, its largest energy difference between the light and heavy valence bands (Delta Ev) Delta E v ) leads to a huge challenge in achieving valence band convergence (VBC), resulting in the lowest power factor (PF) PF ) compared to PbSe and PbTe. This low PF impedes the output power density of thermoelectric devices. In this work, the Ag dopant can reduce Delta E v from 0.34 eV to 0.20 eV, achieving VBC in p-type PbS for the first time, significantly improving the Seebeck coefficient. Additionally, Pb 0.98 Ag 0.02 S exhibits semiconductor-like electrical conductivity caused by the grain boundaries scattering below 473 K. With coarse-graining, the mobility improves substantially from 4.6 cm2 2 V-1 s-1 to 241 cm2 2 V-1 s- 1 at room temperature. Consequently, the PF of Pb 0.98 Ag 0.02 S increases from 0.3 mu W cm-- 1 K-2 to 12.2 mu W cm-- 1 K-2 with the figure of merit ZT value rising from 0.0027 to 0.10 at 300 K. More importantly, Pb 0.98 Ag 0.02 S crystal maintains a high PF from 300 K to 823 K, giving a record-high average PF of 13.0 mu W cm-- 1 K-2 and an increased ZT . This work certifies Ag as an effective p-type dopant for weakening electron transport coupling for PbS-based thermoelectric materials.
Keyword ：
Coarse-graining Coarse-graining Power factor Power factor P-type PbS P-type PbS Thermoelectric Thermoelectric Valence band convergence Valence band convergence
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| GB/T 7714 | Wu, Ming , Cui, Hong-Hua , Chen, Zixuan et al. Realization of valence band convergence for high thermoelectric performance p-type PbS [J]. | CHEMICAL ENGINEERING JOURNAL , 2024 , 494 . |
| MLA | Wu, Ming et al. "Realization of valence band convergence for high thermoelectric performance p-type PbS" . | CHEMICAL ENGINEERING JOURNAL 494 (2024) . |
| APA | Wu, Ming , Cui, Hong-Hua , Chen, Zixuan , Zhou, Jing , Ming, Hongwei , Luo, Zhong- Zhen et al. Realization of valence band convergence for high thermoelectric performance p-type PbS . | CHEMICAL ENGINEERING JOURNAL , 2024 , 494 . |
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