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1.	Huang, Dan, et al. (författare) General rules of the sub-band gaps in group-IV (Si, Ge, and Sn)-doped I-III-VI2-type chalcopyrite compounds for intermediate band solar cell : A first-principles study 2018 Ingår i: Materials Science & Engineering. - : ELSEVIER SCIENCE BV. - 0921-5107 .- 1873-4944. ; 236, s. 147-152 Tidskriftsartikel (refereegranskat)abstract In this work, we have investigated Si, Ge and Sn doped at III-site(Ga or Al) in CuGaSe2, CuAlSe2, AgGaSe2, and AgAlSe2 as the candidates for intermediate band solar cell (IBSC), and demonstrated that the absolute energy levels of the intermediate band from a given group IV dopant in various Se-based chalcopyrite hosts do not show remarkable changes. This is resulted from the fact that the intermediate band originates from the same anti-bonding state of IV-s and Se-p states. The intermediate bands sequence of Ge* < Sn* < Si* from the different dopants in the same chalcopyrite host is explained by a simple model based on the atomic orbital energy and bond interaction. Furthermore, Sn-doped CuAlSe2 with the suitable main-gap and sub-gaps has been selected out as a potential candidate for IBSC, and alloying with isovalent cations to adjust to proper sub-band gaps has been demonstrated in Ge-doped (Ag,Cu)AlSe2 and Ag(Ga,Al)Se-2.( )

Huang, Dan, et al. (författare)
General rules of the sub-band gaps in group-IV (Si, Ge, and Sn)-doped I-III-VI2-type chalcopyrite compounds for intermediate band solar cell : A first-principles study
2018
Ingår i: Materials Science & Engineering. - : ELSEVIER SCIENCE BV. - 0921-5107 .- 1873-4944. ; 236, s. 147-152
Tidskriftsartikel (refereegranskat)abstract
- In this work, we have investigated Si, Ge and Sn doped at III-site(Ga or Al) in CuGaSe2, CuAlSe2, AgGaSe2, and AgAlSe2 as the candidates for intermediate band solar cell (IBSC), and demonstrated that the absolute energy levels of the intermediate band from a given group IV dopant in various Se-based chalcopyrite hosts do not show remarkable changes. This is resulted from the fact that the intermediate band originates from the same anti-bonding state of IV-s and Se-p states. The intermediate bands sequence of Ge* < Sn* < Si* from the different dopants in the same chalcopyrite host is explained by a simple model based on the atomic orbital energy and bond interaction. Furthermore, Sn-doped CuAlSe2 with the suitable main-gap and sub-gaps has been selected out as a potential candidate for IBSC, and alloying with isovalent cations to adjust to proper sub-band gaps has been demonstrated in Ge-doped (Ag,Cu)AlSe2 and Ag(Ga,Al)Se-2.( )

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