Electronic structures and optical properties of the CdTe/CdS heterojunction interface from the first-principles calculations

Ai, Cao; Tan, Tingting; Zhang, Hua; Du, Yin; Sun, Yaling; Zha, Gangqiang

doi:10.1016/j.physb.2018.06.035

Cited by 9 publications

(2 citation statements)

References 27 publications

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“…[57][58][59] As shown in Fig. 7a, CdTe is a simple binary compound with a typical 3D sphalerite structure, 60 thus we choose it for comparison in this review.…”

Section: Defect Properties In Q1d 2d and 3d Semiconductorsmentioning

confidence: 99%

Dimension-dependent intrinsic point defect characteristics of binary photovoltaic materials

Cai,

Gu,

Liang

et al. 2023

Mater. Chem. Front.

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“…[57][58][59] As shown in Fig. 7a, CdTe is a simple binary compound with a typical 3D sphalerite structure, 60 thus we choose it for comparison in this review.…”

Section: Defect Properties In Q1d 2d and 3d Semiconductorsmentioning

confidence: 99%

Dimension-dependent intrinsic point defect characteristics of binary photovoltaic materials

Cai,

Gu,

Liang

et al. 2023

Mater. Chem. Front.

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“…On the other hand, first-principles computational techniques have been a good instrument for investigating the structures and properties of QDs. The cluster models have been used in several theoretical studies to investigate the structural and electronic properties of bare and ligated CdSe/ CdTe QDs (Bhattacharya and Kshirsagar, 2007;Bhattacharya and Kshirsagar, 2008;Wang et al, 2009;Xu et al, 2010a;Seal et al, 2010;Haram et al, 2011;Kuznetsov et al, 2012;Lim et al, 2012;Ma et al, 2012;Leubner et al, 2013;Lin et al, 2013;Sriram and Chandiramouli, 2013;Wu et al, 2013;Alnemrat et al, 2014;Kuznetsov and Beratan, 2014;Rajbanshi et al, 2014;Sarkar et al, 2014;Shah and Roy, 2014;Aruda et al, 2016;Kilina et al, 2016;Swenson et al, 2016;Cao et al, 2018). Mainly, these studies were limited to exploring the capping effects of aliphatic ligands on the structural, electronic, and optical properties of CdTe QDs.…”

Section: Introductionmentioning

confidence: 99%

Effects of Aromatic Thiol Capping Agents on the Structural and Electronic Properties of CdnTen (n = 6,8 and 9) Quantum Dots

et al. 2021

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Thiols are efficient capping agents used for the synthesis of semiconductor and metal nanoparticles. Commonly, long-chain thiols are used as passivating agents to provide stabilization to nanoparticles. Theoretical methods rarely reported aromatic thiol ligands’ effects on small-sized CdTe quantum dots’ structural and electronic properties. We have studied and compared the structural and electronic properties of (i) bare and (ii) aromatic thiols (thiophenol, 4-methoxybenzenethiol, 4-mercaptobenzonitrile, and 4-mercaptobenzoic acid) capped CdnTen quantum dots (QDs). Aromatic thiols are used as thiol-radical because of the higher tendency of thiol-radicals to bind with Cd atoms. This work provides an understanding of how the capping agents affect specific properties. The results show that all aromatic thiol-radical ligands caused significant structural distortion in the geometries. The aromatic thiol-radical ligands stabilize LUMOs, stabilize or destabilize HOMOs, and decrease HOMO-LUMO gaps for all the capped QDs. The stabilization of LUMOs is more pronounced than the destabilization of HOMOs. We also studied the effect of solvent on structural and electronic properties. TD-DFT calculations were performed to calculate the absorption spectra of bare and capped QDs, and all the capping ligands resulted in the redshift of absorption spectra.

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Calculation of tunable electronic and optical properties of AlSb/CdSe heterojunction based on first principles

Sun

Luan

Zhao

et al. 2023

Applied Surface Science

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Electronic structures and optical properties of the CdTe/CdS heterojunction interface from the first-principles calculations

Cited by 9 publications

References 27 publications

Dimension-dependent intrinsic point defect characteristics of binary photovoltaic materials

Dimension-dependent intrinsic point defect characteristics of binary photovoltaic materials

Effects of Aromatic Thiol Capping Agents on the Structural and Electronic Properties of CdnTen (n = 6,8 and 9) Quantum Dots

Calculation of tunable electronic and optical properties of AlSb/CdSe heterojunction based on first principles

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