Electronic and Optical Properties of Ultrasmall ABX3 (A = Cs, CH3NH3/B = Ge, Pb, Sn, Ca, Sr/X = Cl, Br, I) Perovskite Quantum Dots,ACS Omega

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Electronic and Optical Properties of Ultrasmall ABX3 (A = Cs, CH3NH3/B = Ge, Pb, Sn, Ca, Sr/X = Cl, Br, I) Perovskite Quantum Dots
ACS Omega ( IF 3.7 ) Pub Date : 2018-12-31 00:00:00 , DOI: 10.1021/acsomega.8b02525
Athanasios Koliogiorgos ₁ , Christos S. Garoufalis ₁ , Iosif Galanakis ₁ , Sotirios Baskoutas ₁

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Perovskite quantum dots (QDs) constitute a novel and rapidly developing field of nanotechnology with promising potential for optoelectronic applications. However, few perovskite materials for QDs and other nanostructures have been theoretically explored. In this study, we present a wide spectrum of different hybrid halide perovskite cuboid-like QDs with the general formula of ABX₃ with varying sizes well below the Bohr exciton radius. Density functional theory (DFT) and time-dependent DFT calculations were employed to determine their structural, electronic, and optical properties. Our calculations include both stoichiometric and nonstoichiometric QDs, and our results reveal several materials with high optical absorption and application-suitable electronic and optical gaps. Our study highlights the potential as well as the challenges and issues regarding nanostructured halide perovskite materials, laying the background for future theoretical and experimental work.

中文翻译：

钙钛矿量子点的超小型ABX ₃（A = Cs，CH ₃ NH ₃ / B = Ge，Pb，Sn，Ca，Sr / X = Cl，Br，I）的电子和光学性质

钙钛矿量子点（QD）构成了一个新的且发展迅速的纳米技术领域，在光电应用方面具有广阔的发展潜力。但是，从理论上讲，很少有用于QD和其他纳米结构的钙钛矿材料。在这项研究中，我们介绍了具有ABX ₃通式的各种杂化卤化物钙钛矿长方体状量子点尺寸远小于玻尔激子半径的情况。密度泛函理论（DFT）和随时间变化的DFT计算被用来确定其结构，电子和光学特性。我们的计算包括化学计量的QD和非化学计量的QD，我们的结果显示了几种具有高光吸收率和适用于电子和光学间隙的材料。我们的研究突出了纳米结构卤化物钙钛矿材料的潜力以及挑战和问题，为将来的理论和实验工作奠定了基础。

更新日期：2018-12-31

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