most citedThermoelectric Properties of Copper-based Chalcopyrite Semiconductors Cu ( = Al, Ga, and In; = S, Se, and Te) from First-Principles Calculations

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cond-mat.mtrl-sci2026

Microscopic Origin of the Ultralow Lattice Thermal Conductivity in Vacancy-Ordered Halide Double Perovskites Cs ( = Zr, Pd, Sn, Te, Hf, and Pt; = Cl, Br, and I)

Lingzhi Cao, Yateng Wang, Zhonghao Xia +1

Vacancy-ordered halide double perovskites Cs have recently attracted significant attention due to their intrinsically ultralow lattice thermal conductivity ($κ_{\mathrm{L}}…

cond-mat.mtrl-sci2026

Data-Driven Exploration and Insights into Temperature-Dependent Phonons in Inorganic Materials

Huiju Lee, Zhi Li, Jiangang he +1

Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite adv…

cond-mat.mtrl-sci2025

Applicability of Electrical Conductivity Ratio Method to Complicated Band Structure and the Carrier Scattering Mechanisms of SnSe

Pan Ren, Junling Gao, Guiying Xu +7

The electrical conductivity ratio (ECR) method can be used to analyze carrier scattering mechanism (CSM) without the need of magenetic transport measurements. In this work, the app…

cond-mat.mtrl-sci2025

Strong Intra- and Interchain Orbital Coupling Leads to Multiband and High Thermoelectric Performance in NaAu ( = P, As, Sb, and Bi)

Zhonghao Xia, Zhilong Yang, Yali Yang +2

The intrinsic coupling among electrical conductivity (), Seebeck coefficient (), and lattice thermal conductivity () imposes a fundamental limit on the dimens…

cond-mat.mtrl-sci2025

Synergetic Enhancement of Power Factors and Suppression of Lattice Thermal Conductivities via Biaxial Strain in ScAgSe and TmAgTe

Wu Xiong, Zhongjuan Han, Zhonghao Xia +2

The challenge of achieving high thermoelectric (TE) performance is mainly from the entanglement among Seebeck coefficient (), electrical conductivity (), and lattice thermal…

cond-mat.mtrl-sci2025★ 1 cited

Thermoelectric Properties of Copper-based Chalcopyrite Semiconductors Cu ( = Al, Ga, and In; = S, Se, and Te) from First-Principles Calculations

Wu Xiong, Zhonghao Xia, Zhongjuan Han +2

Copper-based chalcopyrite semiconductors have attracted sustained interest owing to their promising thermoelectric (TE) performance, yet the microscopic origins of their TE behavio…

cond-mat.mtrl-sci2025

Data-driven Discovery of Novel High-performance Quaternary Chalcogenide Photovoltaics

Nikhil Singh, Mohammad Ubaid, Pabitra Kumar Nayak +4

Photovoltaic materials facilitate the conversion of sunlight into electricity by harnessing the interaction between light and matter, offering an eco-friendly and cost-efficient en…

cond-mat.mtrl-sci2025

Forbidden p-d Orbital Coupling Accelerates High-Power-Factor Materials Discovery

Wu Xiong, Zhongjuan Han, Zhonghao Xia +2

The intrinsic entanglement between electrical conductivity () and the Seebeck coefficient () significantly constrains power factor (PF) enhancement in thermoelectric (TE) mat…