5 papers
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…
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…
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…
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) ma…