Transition metals doped CuAlSe2 for promising intermediate band materials

Wang, Tingting1; Li, Xiaoguang1; Li, Wenjie1; Huang, Li2; Ma, Cencen3; Cheng, Ya1; Cui, Jun1; Luo, Hailin1; Zhong, Guohua1; Yang, Chunlei1

2016-04

10.1088/2053-1591/3/4/045905

Materials Research Express   影响因子和分区

2053-1591

Introducing 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.

intermediate band intermediate band solar cell CuAlSe2 first-principles calculation

SCI ; EI

英语

其他

Research Program of Shenzhen[JCYJ20150529143500956] ; Research Program of Shenzhen[JCYJ20140901003939002] ; Research Program of Shenzhen[JCYJ20150521144320993] ; Research Program of Shenzhen[JCYJ20140417113430725] ; Research Program of Shenzhen[JSGG20141020103523741] ; Research Program of Shenzhen[KQCX2014052015411502] ; Research Program of Shenzhen[JCYJ20150401145529035]

Materials Science

Materials Science, Multidisciplinary

WOS:000377811500035

IOP PUBLISHING LTD

20191306678971

Absorption spectroscopy ; Calculations ; Chemical analysis ; Chemical stability ; Copper compounds ; Electronic structure ; Energy gap ; Iron compounds ; Light absorption ; Optical properties ; Phase transitions ; Selenium compounds ; Solar cells ; Thin film solar cells ; Titanium compounds ; Transition metals ; Wide band gap semiconductors

Metallurgy and Metallography:531 ; Solar Cells:702.3 ; Light/Optics:741.1 ; Chemistry:801 ; Physical Chemistry:801.4 ; Mathematics:921

Web of Science

1.Chinese Acad Sci, Shenzhen Inst Adv Technol, Ctr Photovolta Solar Energy, Shenzhen 518055, Peoples R China
2.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Peoples R China
3.Shenzhen Energy Guangming Gas Turbine Power Plant, Shenzhen 518031, Peoples R China

Wang, Tingting,Li, Xiaoguang,Li, Wenjie,et al. Transition metals doped CuAlSe2 for promising intermediate band materials[J]. Materials Research Express,2016,3(4).

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,3(4).

Wang, Tingting,et al."Transition metals doped CuAlSe2 for promising intermediate band materials".Materials Research Express 3.4(2016).