Facile synthesis of ZnS–CdIn2S4-alloyed nanocrystals with tunable band gap and its photocatalytic activity

Hu, Xu; Zhang, Wenjin; Jin, Wei; Ding, Yiwen; Zhong, Xinhua

doi:10.1016/j.jlumin.2012.08.022

Cited by 7 publications

(3 citation statements)

References 36 publications

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“…Mean relative errors [(calc – exp)/exp] in cell parameters compared to averaged experimental data depending on the density functional. Experimental data for ZnO, − ZnS, ,− CdS, ,,− CuInS 2 , − CuInSe 2 , − CuGaSe 2 , − CuAlSe 2 , − AgInSe 2 , − CuGaS 2 , − AgAlSe 2 , AgGaSe 2 , − CdIn 2 S 4 , − CZTSe, − diamond, ,− and quartz. − …”

Section: Resultsmentioning

confidence: 99%

“…Black dots mark the average in the experimental literature, and error bars are plotted between the minimum and maximum reported gap values. Experimental data for ZnO, − ZnS, ,− CdS, ,,− CuInS 2 , − CuInSe 2 , − CuGaSe 2 , − CuAlSe 2 , − AgInSe 2 , − CuGaS 2 , − AgAlSe 2 , AgGaSe 2 , − CdIn 2 S 4 , − CZTSe, − diamond, ,− and quartz. − .…”

Section: Resultsmentioning

confidence: 99%

“…Simulated vs experimental energy gaps for hybrid functionals (HSE06, PBE0, and B3LYP) and many-body methods [(calc – exp)/exp]. Experimental data for ZnO, − ZnS, ,− CdS, ,,− CuInS 2 , − CuInSe 2 , − CuGaSe 2 , − CuAlSe 2 , − AgInSe 2 , − CuGaS 2 , − AgAlSe 2 , AgGaSe 2 , − CdIn 2 S 4 , − CZTSe, − diamond, ,− and quartz. − The gray and black dotted lines correspond to 5 and 10% relative errors, respectively.…”

Section: Discussionmentioning

confidence: 99%

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Accurate Ab Initio Calculations on Various PV-Based Materials: Which Functional to Be Used?

Stoliaroff

Latouche

2020

J. Phys. Chem. C

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Herein we report a thorough ab initio investigation targeting the optical and electronic properties of 14 binary, ternary, and quaternary compounds (CuInSe2, CuGaSe2, ZnO, ZnS, CuAlSe2, CuInS2, AgInSe2, CuGaS2, AgAlSe2, AgGaSe2, CdIn2S4, Cu2SnZnSe4 (CZTSe), CdS, and α-SiO2 (quartz)) and 1 elemental solid: C (diamond). To perform the present benchmark, different classes of functionals have been chosen in order to sample modern computational methods (e.g., GGA, global hybrids PBE0 and B3LYP, screened hybrid functional HSE, and many-body methods). Our results demonstrate that the PBE-GGA functional reproduces the structure well but is unable to predict optoelectronic properties. However, B3LYP is the worst performing functional for reproducing the structure but, astonishingly, provides accurate band gaps. PBE0 and HSE usually overestimate and underestimate band gaps, respectively. Single-shot many-body calculations (G0W0) were tested on top of the PBE structure and density for several compounds.

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