[NP_O_01] Strain effect on the electronic properties of Copper doped CdSe nanoplatelet.pdf

[NP_O_01] Strain effect on the electronic properties of Copper doped CdSe nanoplatelet.pdf

썸네일 EDISON Test 애게서 업로드 하였습니다. 18. 5. 11 오후 1:19
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Cadmium Selelenide (CdSe) nanoplatelets(NPL) is appealing due to their anisotropic growth controlled at the atomic scale and optical properties. However, to the best of our knowledge, not much work has studied the doping of the CdSe NPL. Herein, by means of density functional theory (DFT) calculation, we investigate the geometrical and electronic properties of the copper(Cu)-doped CdSe NPL at the atomic level. In particular, we study the strain effect on the electronic properties of the 3.5 monolayer Cu-doped zinc-blend(ZB) CdSe NPL capped with oleic acid organic ligand. The strain effect is indeed shown to change the Cu mid-gap states which are located near the fermi-level. To understand the origin of Cu states shift under strain, we analyze the local density of states for Cu-doped CdSe NPL and find that Jahn-Teller distortion plays an important role. On the basis of our results, we further show the Cu states are shifted with ligand-induced strain upon exchange of oleic acid with thiol acid.
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Cadmium Selelenide (CdSe) nanoplatelets(NPL) is appealing due to their anisotropic growth controlled at the atomic scale and optical properties. However, to the best of our knowledge, not much work has studied the doping of the CdSe NPL. Herein, by means of density functional theory (DFT) calculation, we investigate the geometrical and electronic properties of the copper(Cu)-doped CdSe NPL at the atomic level. In particular, we study the strain effect on the electronic properties of the 3.5 monolayer Cu-doped zinc-blend(ZB) CdSe NPL capped with oleic acid organic ligand. The strain effect is indeed shown to change the Cu mid-gap states which are located near the fermi-level. To understand the origin of Cu states shift under strain, we analyze the local density of states for Cu-doped CdSe NPL and find that Jahn-Teller distortion plays an important role. On the basis of our results, we further show the Cu states are shifted with ligand-induced strain upon exchange of oleic acid with thiol acid.
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