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一种混合功能方法用于选宽间隙半导体α-LiAlTe中的p型缺陷

Shuaiwei Fan^1,2, Jiayuan Wang¹, Yuhang Deng¹

¹Department of Physics, China Three Gorges University, Yichang 443002, China. phyfsw@ctgu.edu.cn.

Physical chemistry chemical physics : PCCP

|May 29, 2025

概括

这项研究探讨了α-LiAlTe2,一个有前途的透明导电材料 (TCM). 研究人员发现,缺陷 (N_Te) 能够实现高的p型导电性,使其适用于光电子应用.

科学领域:

材料科学材料科学材料科学
固态物理固态物理
光电学是指光电子产品.

背景情况:

透明导电材料 (TCM) 对于透明的电子产品至关重要.
状化物α-LiAlTe2由于其宽带间隙和高传导率,显示出作为TCM的潜力.
对α-LiAlTe2的电导率的研究是有限的.

研究的目的:

为了研究α-LiAlTe2.2的电导率.
选潜在的杂质阶段,并评估内在和外在缺陷.
确定在α-LiAlTe2.2中实现p型导电性的可行性.

主要方法:

使用了Heyd-Scuseria-Ernzerhof (HSE06) 混合功能方法进行缺陷选.
在热力学平衡下划分α-LiAlTe2的稳定相区域.
评估的内在缺陷 (Li_int,Al_int) 和p型外在缺陷 (Mg_Al,Ca_Al,N_Te,P_Te,As_Te) 的情况.

主要成果:

内在缺陷Li_int和Al_int诱导n型导电性.
Mg_Al 和 N_Te 作为浅接受器缺陷,过渡能量水平分别在VBM以上的0.24 eV和0.21 eV.
在特定条件下,N_Te具有较低的形成能量 (0.35 eV),并且在1020 cm-3.3的孔密度下,可以达到超过60,800 S m-1的p型导电性.

结论:

α-LiAlTe2通过缺陷工程表现出可调节的导电性.
N_Te缺陷是实现高p型导电性的可行途径.
由于其电气和光学特性,α-LiAlTe2是光电子应用的强大候选.

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