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在Janus BrSbX单层中竞争的粘合和无调性控制压电和热传输

Viet-Ha Chu¹, Quang Hai Nguyen¹, Mai An Pham¹

¹Department of Physics, TNU-University of Education Thai Nguyen 250000 Vietnam chuvietha@tnue.edu.vn.

|February 2, 2026

概括

简斯1T-BrSbX单层显示可调节的压电和热传输. 加强Sb-X共振性提高了压电系数,而减少格子无和性则增加了这些二维材料的导热性.

科学领域:

材料科学材料科学材料科学
凝聚物质物理学凝聚物质物理学
计算材料科学科学计算材料科学

背景情况:

二维 (2D) 材料具有独特的电子和机械性能.
斯材料,由于它们的反向对称性被打破,显示出对压电应用的希望.
了解构成-属性关系对于设计新的2D材料至关重要.

研究的目的:

为了研究粘合强度和格子无和性的相互作用在Janus 1T-BrSbX单层 (X = S,Se,Te) 中的压电和热传输.
在这个物质家族中建立构成-财产关系.
为平衡机电合和热传输提供设计指南.

主要方法:

密度函数理论 (DFT) 和密度函数扰动理论 (DFPT).
机器学习加速的第三阶力常数计算.
博尔兹曼传输计算热导率 (κL).
晶体轨道重叠汉密尔顿数 (COHP) 用于结合分析.

主要成果:

Sb-X共价性从S单调地降低到Te,与压电应力反应 (e11) 和平面内应变系数 (d11) 相对应.
计算的d11值是41.0 (BrSbS),22.1 (BrSbSe) 和6.3 pm V−1 (BrSbTe) 的.
格子的热导率 (κL) 从S增加到Te (5.94到12.32W m-1 K-1在300K) 由于减少了声不和性,尽管小组速度较低.
所有单层显示出机械和动态稳定性.

结论:

定向Sb-X共价是提高压电系数 (d11) 的关键因素.
降低格子不和性导致更高的导热率 (κL).
石墨烯元素作为可调节的参数,以优化2D Janus pnictogen chalcogenides 中的压电和热传输之间的平衡.

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