中国科学院深圳先进技术研究院机构知识库(SIAT OpenIR): Transition metals doped CuAlSe2 for promising intermediate band materials
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Transition metals doped CuAlSe2 for promising intermediate band materials
Wang, Tingting; Li, Xiaoguang; Li, Wenjie; Huang, Li; Ma, Cencen; Cheng, Ya; Cui, Jun; Luo, Hailin; Zhong, Guohua; Yang, Chunlei
2016
Source PublicationMATERIALS RESEARCH EXPRESS
Subtype期刊论文
AbstractIntroducing an isolated intermediate band (IB) into a wide band gap semiconductor can potentially improve the optical absorption of the material beyond the Shockley-Queisser limitation for solar cells. Here, we present a systematic study of the thermodynamic stability, electronic structures and optical properties of transition metals (M=Ti, V and Fe) doped CuAlSe2 for potential IB thin film solar cells, by adopting the first-principles calculation based on the hybrid functional method. We found from chemical potential analysis that for all dopants considered, the stable doped phase only exists when the Al atom is substituted. More importantly, with this substitution, the IB feature is determined by 3d electronic nature of M3+ ion, and the electronic configuration of 3d(1) can drive a optimum IB that possesses half-filled character and suitable subbandgap from valence band or conduction band. We further show that Ti-doped CuAlSe2 is the more promising candidate for IB materials since the resulted IB in it is half filled and extra absorption peaks occurs in the optical spectrum accompanied with a largely enhanced light absorption intensity. The result offers a understanding for IB induced by transition metals into CuAlSe2 and is significant to fabricate the related IB materials.
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Indexed BySCI
Language英语
Department光伏太阳能
Document Type期刊论文
Identifierhttp://ir.siat.ac.cn/handle/172644/9810
Collection集成所
AffiliationMATERIALS RESEARCH EXPRESS
Recommended Citation
GB/T 7714
Wang, Tingting,Li, Xiaoguang,Li, Wenjie,et al. Transition metals doped CuAlSe2 for promising intermediate band materials[J]. MATERIALS RESEARCH EXPRESS,2016.
APA Wang, Tingting.,Li, Xiaoguang.,Li, Wenjie.,Huang, Li.,Ma, Cencen.,...&Yang, Chunlei.(2016).Transition metals doped CuAlSe2 for promising intermediate band materials.MATERIALS RESEARCH EXPRESS.
MLA Wang, Tingting,et al."Transition metals doped CuAlSe2 for promising intermediate band materials".MATERIALS RESEARCH EXPRESS (2016).
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