材料科学
六方晶系
半导体
凝聚态物理
结晶学
物理
光电子学
化学
作者
Urmimala Dey,Jeroen van den Brink,Rajyavardhan Ray
出处
期刊:Physical Review Materials
[American Physical Society]
日期:2024-02-15
卷期号:8 (2)
标识
DOI:10.1103/physrevmaterials.8.025001
摘要
The rectified bulk photovoltaic effect (BPVE) in noncentrosymmetric semiconductors, also called shift current, is considered promising for optoelectronic devices, terahertz emission, and possibly solar energy harvesting. A clear understanding of the shift current mechanism and search for materials with large shift current is, therefore, of immense interest. $ABC$ semiconductors $\mathrm{LiZn}X$ $(X=\mathrm{N}, \mathrm{P}, \mathrm{As}, \text{and} \mathrm{Sb})$ can be stabilized in cubic as well as hexagonal morphologies lacking inversion symmetry---an ideal platform to investigate the significant contributing factors to shift current, such as the role of structure and chemical species. Using density-functional calculations properly accounting for the electronic bandgaps, the shift current conductivities in $\mathrm{LiZn}X$ $(X=\mathrm{P}, \mathrm{As}, \mathrm{Sb})$ are found to be approximately an order of magnitude larger than the well-known counterparts and peak close to the maximum solar radiation intensity. Notably, hexagonal LiZnSb shows a peak shift current conductivity of about $\ensuremath{-}75\phantom{\rule{0.16em}{0ex}}\ensuremath{\mu}\mathrm{A}/{\mathrm{V}}^{2}$ and Glass coefficient of about $\ensuremath{-}20\ifmmode\times\else\texttimes\fi{}\phantom{\rule{4pt}{0ex}}{10}^{\ensuremath{-}8} \mathrm{cm}/\mathrm{V}$, comparable to the highest predicted values in literature. Our comparative analysis reveals a quantitative relationship between the shift current response and the electronic polarization. These findings not only posit Li-Zn-based $ABC$ semiconductors as viable material candidates for potential applications but also elucidates key aspects of the structure-BPVE relationship.
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