Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 48, Pages 28414-28422Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp04973e
Keywords
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Funding
- National Natural Science Foundation of China [21688102, 21803066, KJ2340000031]
- National Key Research and Development Program of China [2016YFA0200604]
- Anhui Initiative in Quantum Information Technologies [AHY090400]
- Strategic Priority Research Program of Chinese Academy of Sciences [XDC01040100]
- Fundamental Research Funds for the Central Universities [WK2340000091]
- Academic Leading Talents Training Program from the University of Science and Technology of China [KY2340000103]
- [KY2340000094]
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Tellurene, a two-dimensional (2D) semiconductor, meets the requirements for optoelectronic applications with desirable properties, such as a suitable band gap, high carrier mobility, strong visible light absorption and high air stability. Here, we demonstrate that the band engineering of zigzag tellurene nanoribbons (ZTNRs) via edge-modification can be used to construct highly efficient heterojunction solar cells by using first-principles density functional theory (DFT) calculations. We find that edge-modification enhances the stability of ZTNRs and halogen-modified ZTNRs showing suitable band gaps (1.35-1.53 eV) for sunlight absorption. Furthermore, the band gaps of ZTNRs with tetragonal edges do not strongly depend on the edge-modification and ribbon width, which is conducive to experimental realization. The heterojunctions constructed by halogen-modified ZTNRs show desirable type 2 band alignments and small band offsets with reduced band gaps and enhanced sunlight absorption, resulting in high power conversion efficiency (PCE) in heterojunction solar cells. In particular, the calculated maximum PCE of designed heterojunction solar cells based on halogen-modified ZTNRs can reach as high as 22.6%.
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