A family of two-dimensional semiconductors with transition metal Kagome lattice, large power factor and ultralow lattice thermal conductivity

被引:5
作者
Zhu, Ying [1 ]
Yuan, Jun-Hui [1 ,2 ]
Fang, Wen-Yu [3 ]
Sun, Zhi-Gang [4 ]
Wang, Jiafu [1 ]
机构
[1] Wuhan Univ Technol, Sch Sci, Dept Phys, Wuhan 430070, Peoples R China
[2] Huazhong Univ Sci & Technol, Sch Integrated Circuits, Wuhan 430074, Peoples R China
[3] Hubei Univ, Sch Mat Sci & Engn, Wuhan 430062, Peoples R China
[4] Taiyuan Univ Sci & Technol, Sch Mat Sci & Engn, Taiyuan 030024, Peoples R China
基金
中国国家自然科学基金;
关键词
Two-dimensional materials; Kagome lattice; Thermal conductivity; Power factor; First-principles calculations; TOTAL-ENERGY CALCULATIONS; PERFORMANCE; TRANSISTORS; TRANSPORT;
D O I
10.1016/j.apsusc.2023.157817
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Two-dimensional (2D) materials hold promising application potential in the future, so it is worthy to explore new 2D materials with fascinating structures and functionals. Here we predict a series of 15 stable 2D semiconductors, A(2)B(3)C(4) (A = K, Rb, Cs; B = Ni, Pd, Pt; C = S, Se), using first-principles calculations. The feasibility of mechanical exfoliation from their bulk phases has been confirmed by low cleavage energies. Interestingly, a perfect Kagome lattice formed by transition metal Ni/Pd/Pt atoms have been revealed in these fifteen monolayers. All A(2)B(3)C(4) monolayers exhibit indirect band features (1.82 eV to 2.76 eV). More encouragingly, and it is theoretically proven, based on constant relaxation time (CRT) approximation, that the A(2)B(3)C(4) monolayers possess large n-type power factors (1.77 similar to 2.10 x 10(3) mu Wm(-1)K(-2)), which is mainly contributed from the loop formed by the conduction band minima in different directions in energy band structure. Furthermore, ultralow lattice thermal conductivity (0.20 Wm(-1)K(-1) to 3.04 Wm(-1)K(-1)) has been confirmed in 2D A(2)B(3)C(4) at room temperature. Finally, the thermoelectric figure of merit (ZT) of A(2)B(3)C(4) monolayers has been evaluated based on CRT approximation. These interesting findings make A(2)B(3)C(4) monolayers promising candidates for low-dimensional electronic devices.
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页数:11
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