期刊
PHYSICAL REVIEW LETTERS
卷 119, 期 6, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.119.067402
关键词
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资金
- U.S. Department of Energy, Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, through the Theory FWP at Lawrence Berkeley National Laboratory (LBNL) [DE-AC02-05CH11231, KC2301]
- AFOSR MURI
- Conacyt
- NERSC [DE-AC02-05CH11231]
- Molecular Foundry through the DOE, Office of Basic Energy Sciences
- Gordon and Betty Moore Foundation's EPiQS Initiative Theory Center Grant
- LBNL [DEAC02-05CH11231]
- CONACYT-Mexico GoGa [153930]
We use a first-principles density functional theory approach to calculate the shift current and linear absorption of uniformly illuminated single-layer Ge and Sn monochalcogenides. We predict strong absorption in the visible spectrum and a large effective three-dimensional shift current (similar to 100 mu A/V-2), larger than has been previously observed in other polar systems. Moreover, we show that the integral of the shift-current tensor is correlated to the large spontaneous effective three-dimensional electric polarization (similar to 1.9 C/m(2)). Our calculations indicate that the shift current will be largest in the visible spectrum, suggesting that these monochalcogenides may be promising for polar optoelectronic devices. A Rice-Mele tight-binding model is used to rationalize the shift-current response for these systems, and its dependence on polarization, in general terms with implications for other polar materials.
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