Article
Physics, Multidisciplinary
Juan Yang, Xing Yu, Zhizhou Yu, Lifa Zhang
Summary: Borophene, a new member of the two-dimensional material family, exhibits extremely low thermal conductivity which benefits the efficiency of the Seebeck effect in thermoelectric devices. The spin-dependent thermoelectric transport in a Co-salophene molecule sandwiched between two semi-infinite borophene nanoribbon electrodes shows excellent spin-filter efficiency, suggesting potential applications in spin caloritronics.
Article
Physics, Multidisciplinary
Marios Zacharias, Helene Seiler, Fabio Caruso, Daniela Zahn, Feliciano Giustino, Pantelis C. Kelires, Ralph Ernstorfer
Summary: Inelastic scattering experiments are crucial for mapping fundamental excitations of solids, with a particular focus on the role of multiphonon processes for phonon excitations. A new first-principles methodology has been developed to calculate the all-phonon quantum mechanical structure factor of solids, demonstrating the significance of multiphonon processes in the scattering patterns of black phosphorus. This approach represents a significant step towards interpreting static and time-resolved electron, x-ray, and neutron inelastic scattering data.
PHYSICAL REVIEW LETTERS
(2021)
Article
Multidisciplinary Sciences
Alex M. Ganose, Junsoo Park, Alireza Faghaninia, Rachel Woods-Robinson, Kristin A. Persson, Anubhav Jain
Summary: The authors developed a computationally efficient method for calculating carrier scattering rates of semiconductors, which shows similar accuracy to state-of-the-art methods but at a much lower computational cost. This approach enables high-throughput computational workflows for accurate screening of carrier mobilities, lifetimes, and thermoelectric power.
NATURE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Yue Zhou, William G. Fahrenholtz, Joseph Graham, Gregory E. Hilmas
Summary: The lattice thermal conductivities of zirconium carbide ceramics with different carbon vacancy concentrations were calculated using first-principles calculations and the Debye-Callaway model. It was found that the lattice thermal conductivity decreased with increasing temperature and carbon vacancy concentration, and the thermal properties of ZrCx can be tuned by controlling the carbon vacancy content.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Physics, Multidisciplinary
Zizhen Bao, Honghui Li, Anxi Cui
Summary: The study demonstrates that the lattice thermal properties of CeO2 vary significantly with increasing pressure, with acoustic and optical modes separating, causing a visible bandgap. The lattice thermal conductivity is mainly contributed by low-frequency phonons, and an increase in pressure reduces the three-phonon scattering rate of CeO2, affecting the lattice thermal conductivity.
Article
Physics, Condensed Matter
Yucong He, Jian Zhou
Summary: The study found that BiSeI is a quasi-one-dimensional semiconductor material with ultralow thermal conductivity, making it a potential thermoelectric material due to its crystal structure and heavy element mass.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Physics, Applied
Qiong Xia, Zhiyuan Xu, Lei Hu, Yushen Liu, Guoying Gao
Summary: It is found that the Coulomb interaction can effectively eliminate the imaginary frequency of the phonon spectrum in TlCuSe, as demonstrated by density functional theory (DFT) and phonon Boltzmann transport theory. The competition between increased phonon group velocity and decreased phonon relaxation time leads to a decrease in lattice thermal conductivity, especially in the form of monolayers.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Pei Zhang, Enlai Jiang, Tao Ouyang, Chao Tang, Chaoyu He, Jin Li, Chunxiao Zhang, Jianxin Zhong
Summary: The experiment successfully synthesized layered silicon diphosphide (SiP2) single crystal, and investigated its thermoelectric transport performance. The results showed obvious anisotropic behavior in thermal and electronic transport coefficients, with thermal conductivity and electrical conductivity varying in different directions. Despite this, the Seebeck coefficient was nearly isotropic. The calculated thermoelectric figure of merit indicated great potential for future thermoelectric applications with fascinating thermoelectric performance.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Physics, Condensed Matter
Peng-Hu Du, Jian Zhou
Summary: The study investigates the thermal properties and lattice thermal conductivity of a novel three-dimensional pentagonal Si using first-principle calculations. The special pentagonal structure shows almost isotropic and low lattice thermal conductivities, about 60 W/m at room temperatures, less than half that of diamond Si. The low thermal conductivity of pentagonal Si mainly results from its relatively short phonon lifetimes and mean free paths.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Metallurgy & Metallurgical Engineering
Cui Yang, Li Shouhang, Ying Tao, Bao Hua, Zeng Xiaoqin
Summary: This study proposes an efficient method based on first principles to calculate the thermal conductivity of pure metals. The calculated results are consistent with measured values, with electronic and phonon structures identified as key parameters in metal thermal conduction. As temperature increases, the ratio of electronic thermal conductivity to total thermal conductivity gradually rises.
ACTA METALLURGICA SINICA
(2021)
Article
Physics, Multidisciplinary
Rati Ray Banik, Swarup Ghosh, Joydeep Chowdhury
Summary: Ultralow lattice thermal conductivity, negative thermal expansion, and high thermoelectric properties have been studied for the face centered cubic phase of lanthanum nitride (LaN) using first-principle calculations. The compound exhibits ultralow lattice thermal conductivity (k(l) = 1.08 Wm(-1)K(-1)) at room temperature, and negative thermal expansion behavior has been observed. Furthermore, LaN shows promising thermoelectric properties with a high figure of merit (ZT -0.98) at room temperature. These findings suggest potential applications of LaN in various fields, including thermoelectric power generation and energy conservation.
Article
Chemistry, Physical
Thomas A. R. Purcell, Matthias Scheffler, Luca M. Ghiringhelli
Summary: Accurate and explainable AI models are promising tools for accelerating the discovery of new materials. The SISSO algorithm, with its deterministic nature, expands the range of possible descriptors by introducing a new representation of mathematical expressions and controlled nonlinear optimization. Improvements in solver algorithms for regression and classification also enhance the reliability and efficiency of SISSO.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Sree Sourav Das, Md. Golam Rosul, Mona Zebarjadi
Summary: We propose a first-principles framework to study the electronic properties of SnSe2 and optimize its thermoelectric performance. By using density functional theory and the Boltzmann transport equation, we calculate the thermoelectric power factor considering electron-phonon and ionized impurity interactions. Furthermore, we evaluate the lattice thermal conductivity and find that the SnSe2 layers exhibit ultra-low thermal conductivity, resulting in a high ZT value of 1.1 at 950 K.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Enamul Haque, Mizanur Rahaman
Summary: This study investigated the structural stability and thermoelectric properties of the earth-abundant and non-toxic SrGaSnH material using density functional theory, density functional perturbation theory, and semiclassical Boltzmann transport theory. The compound showed good structural stability, with an indirect bandgap semiconductor property. While it exhibited high electrical conductivity along the x-axis, the presence of weak phonon scattering resulted in high lattice thermal conductivity, limiting the ZT value. Despite this, the compound showed strong potential for eco-friendly thermoelectric applications.
Article
Physics, Multidisciplinary
Ali Ebadi, Mehran Gholipour Shahraki, Saeed Ghorbanali
Summary: In this study, the lattice thermal conductivity and thermal anisotropy of alpha' and alpha'-4H borophene structures were investigated using a reactive molecular dynamics method. The results show that hydrogenation enhances the lattice thermal properties of alpha' borophene monolayer, and both alpha' and alpha'-4H structures have high anisotropy in lattice thermal conductivity.
Article
Physics, Applied
Chunfeng Cui, Qingyi Liu, Tao Ouyang, Jin Li, Chaoyu He, Chunxiao Zhang, Chao Tang, Jianxin Zhong
Summary: The natural van der Waals material KP15 exhibits obvious anisotropic lattice thermal conductivity and electronic transport properties, with extremely low intertube thermal conductivity at room temperature, which is beneficial for thermoelectric performance. Additionally, KP15 shows relatively high Seebeck coefficients and excellent thermoelectric performance under n-type doping, with a potential thermoelectric figure of merit as high as 1.40 at 700K.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Xizhi Shi, Shifang Li, Jin Li, Tao Ouyang, Chunxiao Zhang, Chao Tang, Chaoyu He, Jianxin Zhong
Summary: A systematic scan of the configurational space of two-dimensional planar sp(2) carbon identified 1114 new carbon allotropes, including 190 Dirac semimetals, 241 semiconductors, and 683 normal metals. The study also discovered several stable low-energy carbon systems with exotic electronic properties, enriching our knowledge of the structures and electronic properties of the two-dimensional carbon family.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Physics, Applied
Hanqing Li, Pei Zhang, Tao Ouyang, Huiming Wang, Jin Li, Chaoyu He, Chunxiao Zhang, Chao Tang
Summary: Research on semi-hydrogenated graphene (SHG) reveals stable paramagnetic and ferromagnetic phases, with distinct phonon mode frequencies that can be used to identify different magnetic orders. The coupling effect plays a critical role in lattice thermal conductivity, with the ferromagnetic phase exhibiting almost twice the thermal conductivity of the paramagnetic phase.
APPLIED PHYSICS LETTERS
(2022)
Article
Physics, Applied
Zhiheng Zhu, Chunxiao Zhang, Mengshi Zhou, Chaoyu He, Jin Li, Tao Ouyang, Chao Tang, Jianxin Zhong
Summary: Constructing junction architectures is a promising strategy to improve the photocatalytic activity of two-dimensional semiconductors for water splitting. In this study, a van der Waals heterojunction of PtS2 and GaSe monolayers is shown to be a potential step-scheme photocatalyst with high solar-to-hydrogen efficiency. The stability of the heterojunction is confirmed and the photocatalytic properties are improved through strain engineering.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Physics, Applied
Yuwen Zhang, Chunfeng Cui, Tao Ouyang, Chaoyu He, Jin Li, Mingxing Chen, Chao Tang
Summary: In this paper, a thermal switch device based on ferroelastic V-A-N materials is proposed. The V-A-N binary compound exhibits excellent ferroelasticity, high reversible elastic strain, and suitable switching energy barriers. Utilizing machine learning models, physically well-defined quadratic dispersion curves are obtained, and the lattice thermal conductivity of V-A-N binary compounds is evaluated. The ferroelastic-based thermal switch hosts high switch ratios and does not require additional energy to maintain the modulation state.
APPLIED PHYSICS LETTERS
(2023)
Article
Physics, Applied
Heng Lei, Tao Ouyang, Chaoyu He, Jin Li, Chao Tang
Summary: In this study, a new configuration for monolayer MX called T-phase, which has bonding features similar to the alpha-phase, is proposed. It is found to be an excellent piezoelectric phase for monolayer MX, with a larger piezoelectric coefficient than most two-dimensional binary compounds in the alpha-phase. The distinctive puckered configuration of T-MX contributes to its high piezoelectric coefficients, offering potential for designing high piezoelectric coefficient materials and future applications in energy collection and nanoelectromechanical systems.
APPLIED PHYSICS LETTERS
(2023)
Article
Physics, Applied
Zhunyun Tang, Xiaoxia Wang, Jin Li, Chaoyu He, Chao Tang, Huimin Wang, Mingxing Chen, Tao Ouyang
Summary: In this paper, the authors systematically investigate the effect of strain on the phonon transport properties of the negative thermal expansion material ScF3. They find that the thermal conductivity of ScF3 exhibits an anomalous strain dependence, where it decreases under compressive strain and increases under tensile strain smaller than -4.2 GPa, but then decreases with further tensile strain. The anomalous and non-monotonic strain dependent thermal transport in ScF3 is mainly attributed to the intrinsic character of the negative Gruneisen parameter. The findings provide a new perspective on the association between thermal expansion and thermal conductivity and offer a feasible strategy for finding materials with anomalous strain dependent thermal conductivity.
APPLIED PHYSICS LETTERS
(2023)
Article
Physics, Multidisciplinary
Xi-An Chen, Shifang Li, Jin Li, Chaoyu He, Tao Ouyang, Chunxiao Zhang, Chao Tang, Jianxin Zhong
Summary: Due to the existence of various allotropes and strong spin-oribital coupling effects, two-dimensional bismuth materials have attracted great research interest. Currently, first-principles calculations based on the hybrid functional HSE06 or GW methods are commonly used to calculate accurate electronic properties. However, these calculations are time-consuming, especially for large unit-cell systems and high-throughput calculations with numerous structures. To address this, a general and transferable Slater-Koster tight-binding (TB) model based on the Bi sp(3)d(5) hybridization was proposed, which accurately calculates the electronic properties of different 2D Bi allotropes. The TB model shows excellent transferability and accuracy, facilitating future numerical studies on electronic properties of 2D Bi allotropes with different structures efficiently.
Article
Materials Science, Multidisciplinary
Chunfeng Cui, Yuwen Zhang, Tao Ouyang, Mingxing Chen, Chao Tang, Qiao Chen, Chaoyu He, Jin Li, Jianxin Zhong
Summary: In this paper, we propose a convenient strategy to accelerate the evaluation of lattice thermal conductivity using a combination of PBTE and FMLP. The strategy integrates the accuracy of DFT and the speed of empirical potential, breaking the limitations of traditional assessment schemes. The strategy is applied to predict the thermal conductivity of 102 low-energy metastable silicon crystals, identifying three crystals with the lowest thermal conductivity in different directions. The findings offer new insights and candidates for silicon-based materials with ultra-low thermal conductivity.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Physics, Applied
Chunfeng Cui, Yuwen Zhang, Tao Ouyang, Chao Tang, Chaoyu He, Jin Li, Mingxing Chen, Jianxing Zhong
Summary: The accurate description of phonon dispersion in 2D materials is important in condensed matter physics. This study systematically calculates the phonon spectra and transport properties of six representative 2D materials using density functional theory and machine learning interatomic potentials. The results show that the pure DFT calculation method fails to accurately describe the acoustic out-of-plane flexural dispersion in these materials, while the machine learning potentials provide a solution. Additionally, the machine learning potentials can quickly and relatively accurately obtain the lattice thermal conductivities of these materials compared to pure DFT calculations.
APPLIED PHYSICS LETTERS
(2023)
Article
Physics, Applied
Zhunyun Tang, Xiaoxia Wang, Jin Li, Chaoyu He, Mingxing Chen, Xinghua Li, Chao Tang, Tao Ouyang
Summary: This paper presents a first-principles calculation of the lattice dynamics and phonon transport properties of two-dimensional boron-rich materials. The results show that these materials have lower thermal conductivity due to the weak bond strength and complex bonding network resulting in strong phonon scattering.
APPLIED PHYSICS LETTERS
(2023)
Article
Physics, Multidisciplinary
Sifan Zhang, Jin Li, Zhentao Fu, Jiao Deng, Guolin Hao, Chaoyu He, Tao Ouyang, Chao Tang, Jianxin Zhong
Summary: This study investigates the effects of co-doping with As-Ge (Si) on the electronic, magnetic, and optical properties of monolayer MoS2 using first-principle calculations. The results demonstrate that the magnetic properties of MoS2 can be effectively tuned by the distance between co-doped atoms, and the interaction and superexchange coupling between As and Ge (Si) atoms play a key role. Furthermore, co-doping induces spin-polarized optical properties in the low-energy region, making co-doped MoS2 a promising candidate for spin-polarized photoelectric device applications.
NEW JOURNAL OF PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Laiyuan Su, Shifang Li, Jin Li, Chaoyu He, Xu-Tao Zeng, Xian-Lei Sheng, Tao Ouyang, Chao Tang, Jianxin Zhong
Summary: This study presents an ideal low-energy topological nodal-line semimetal (TNLSM) silicon (I4/mcm-Si-48) with good stability and exotic photoelectric properties, capable of exciting Dirac fermions with high Fermi velocity (3.4-4.36 x 10(5) m/s) by low-energy photons. Our findings offer a promising topological nodal-line semimetal for fundamental research and potential applications in semiconductor-compatible high-speed photoelectric devices.
ACS MATERIALS LETTERS
(2022)
Article
Chemistry, Physical
Jiang-Jiang Ma, Qing-Yi Liu, Peng-Fei Liu, Ping Zhang, Biplab Sanyal, Tao Ouyang, Bao-Tian Wang
Summary: In this study, we systematically analyzed the lattice thermal conductivity and thermoelectric properties of layered materials LaMOCh (M = Cu, Ag; Ch = S, Se). The results show that these materials exhibit ultralow lattice thermal conductivities and highly anisotropic thermal and electronic transports. This finding is significant for layered thermoelectric materials like BiCuOSe.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Zhentao Fu, Pinglan Yan, Jin Li, Sifan Zhang, Chaoyu He, Tao Ouyang, Chunxiao Zhang, Chao Tang, Jianxin Zhong
Summary: The spin-dependent photogalvanic effect in low-dimensional spin semiconductors has been studied in a two-dimensional silicene-based device with spatial inversion symmetrical half-hydrogenation. The device can produce robust pure spin current in both the zigzag and armchair directions for linearly and elliptically polarized light. The behavior of the spin-dependent photoresponse can be tuned by polarization/phase angles or photon energy. The pure spin current obtained in this device is several orders of magnitude larger than that in metal/semiconductor/metal systems.