Abstract
Chalcopyrite compounds like Cu(In,Ga)(S,Se)2 have been widely studied as the absorber for single-junction solar cell. Other wide band gap Chalcopyrite compounds like CuGaS2 have been utilized as the host of the absorber for intermediate band solar cell (IBSC). Here, a Chalcopyrite compound LiGaTe2 with a suitable band gap as the host of the absorber for IBSC has been investigated by HSE06 first-principles calculations. Our results revealed that a partially-filled and isolated intermediate band (IB) is generated in the forbidden band gap of LiGaTe2 after group ⅣA elements (i.e., Si, Ge and Sn) substituting at Ga site and three-photon absorption can be achieved in the doped systems. Combining the suitable IB position induced by Sn-doping and its low formation energy, Sn-doped LiGaTe2 as a promising candidate has been proposed to be the absorber for IBSC.
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