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Optical-Phonon-Enabled Large Lattice Thermal Conductivity Anisotropy in Hexagonal Perovskites Cs ( = Mg, Cd; = Cl, Br, I)
Lingzhi Cao, Ying Song, Zhonghao Xia +2
Materials exhibiting strongly anisotropic lattice thermal conductivity are desirable for thermal-management applications, yet such behavior is commonly associated with layered or q…
Ultrahigh Intrinsic Hole Mobilities in N (= Mo and W) at Room Temperature
Zhongjuan Han, Rong-Tian Pang, Wu Xiong +3
High-mobility -type semiconductors are essential for advanced electronic devices but remain scarce. Here, using a hierarchical screening framework that combines first-principles…
Stacking-dependent thermoelectric transport in layered Sc_2Si_2Te_6 from first principles
Zhongjuan Han, Wu Xiong, Zhonghao Xia +2
Stacking polymorphism is a common characteristic of van der Waals layered materials and can substantially modify their physical properties. Here, based on first-principles calculat…
Weak Polar Optical Phonon Scattering Decouples Electron and Phonon Transport in Layered Thermoelectric Materials
Zhonghao Xia, Michele Reticcioli, Yateng Wang +3
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design ari…
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}}…