Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
A comparative study of the mechanical stability, electronic, optical and photocatalytic properties of CsPbX3 (X = Cl, Br, I) by DFT calculations for optoelectronic applications
RSC Advances ( IF 3.9 ) Pub Date : 2022-08-19 , DOI: 10.1039/d2ra04591e
M Aktary 1 , M Kamruzzaman 1 , R Afrose 1
RSC Advances ( IF 3.9 ) Pub Date : 2022-08-19 , DOI: 10.1039/d2ra04591e
M Aktary 1 , M Kamruzzaman 1 , R Afrose 1
Affiliation
|
Organic free Cs-based perovskite materials are potential candidates for electronic and optoelectronic applications. A systematic comparative study of the mechanical, electronic, optical, and photocatalytic properties of CsPbX3 (X = Cl, Br, I) was conducted using density functional theory to compare the applicability of these materials in optoelectronic, photocatalytic, and photovoltaic (PV) devices. We calculated structural and elastic properties to determine the better agreement of damage-tolerance and electronic and optical responses for suitable device applications. Optimized lattice parameters and elastic constants showed excellent agreement with the experimental data whereas some properties were found to be much better than other theoretical reports. CsPbBr3 is thermodynamically more stable and more ductile compared to the other two perovskites. The hydrostatic pressure dependent mechanical stability showed that CsPbCl3 and CsPbBr3 sustained stability under low applied pressure, whereas the stability of CsPbI3 was very high. The electronic band gap calculations showed that CsPbCl3, CsPbBr3, and CsPbI3 are suitable for green, orange, and red emissions of optical spectra owing to the proper electronic band gaps. CsPbI3 can be shown as the best photocatalyst for the hydrogen evolution reaction and CsPbBr3 is the most stable photocatalyst due to its nearly balanced oxidation and reduction potentials, but CaPbCl3 is better for O2 production. The density of states and other optical properties have been reported in this study. Thus, our findings would be beneficial for experimental studies and can open a new window for efficient electronic, optoelectronic, and hydrogen production along with the biodegradation of polluted and waste materials.
中文翻译：
通过光电应用的 DFT 计算比较研究 CsPbX3 (X = Cl, Br, I) 的机械稳定性、电子、光学和光催化性能
有机游离铯钙钛矿材料是电子和光电应用的潜在候选材料。利用密度泛函理论对CsPbX 3 (X = Cl, Br, I)的机械、电子、光学和光催化性能进行了系统的比较研究，以比较这些材料在光电、光催化和光伏(PV)方面的适用性设备。我们计算了结构和弹性特性，以确定适合设备应用的损伤容限以及电子和光学响应的更好一致性。优化的晶格参数和弹性常数与实验数据非常吻合，而某些性能比其他理论报告要好得多。与其他两种钙钛矿相比，CsPbBr 3在热力学上更稳定且更具延展性。静水压力依赖性机械稳定性表明CsPbCl 3和CsPbBr 3在低施加压力下保持稳定性，而CsPbI 3的稳定性非常高。电子带隙计算表明，由于适当的电子带隙，CsPbCl 3 、CsPbBr 3和CsPbI 3适合光谱的绿色、橙色和红色发射。 CsPbI 3可以被证明是析氢反应最好的光催化剂，CsPbBr 3由于其几乎平衡的氧化和还原电势而成为最稳定的光催化剂，但CaPbCl 3更适合O 2 的产生。这项研究报告了态密度和其他光学性质。因此，我们的研究结果将有利于实验研究，并可以为有效的电子、光电和氢气生产以及污染和废料的生物降解打开一扇新的窗口。
更新日期：2022-08-19
中文翻译：
通过光电应用的 DFT 计算比较研究 CsPbX3 (X = Cl, Br, I) 的机械稳定性、电子、光学和光催化性能
有机游离铯钙钛矿材料是电子和光电应用的潜在候选材料。利用密度泛函理论对CsPbX 3 (X = Cl, Br, I)的机械、电子、光学和光催化性能进行了系统的比较研究，以比较这些材料在光电、光催化和光伏(PV)方面的适用性设备。我们计算了结构和弹性特性，以确定适合设备应用的损伤容限以及电子和光学响应的更好一致性。优化的晶格参数和弹性常数与实验数据非常吻合，而某些性能比其他理论报告要好得多。与其他两种钙钛矿相比，CsPbBr 3在热力学上更稳定且更具延展性。静水压力依赖性机械稳定性表明CsPbCl 3和CsPbBr 3在低施加压力下保持稳定性，而CsPbI 3的稳定性非常高。电子带隙计算表明，由于适当的电子带隙，CsPbCl 3 、CsPbBr 3和CsPbI 3适合光谱的绿色、橙色和红色发射。 CsPbI 3可以被证明是析氢反应最好的光催化剂，CsPbBr 3由于其几乎平衡的氧化和还原电势而成为最稳定的光催化剂，但CaPbCl 3更适合O 2 的产生。这项研究报告了态密度和其他光学性质。因此，我们的研究结果将有利于实验研究，并可以为有效的电子、光电和氢气生产以及污染和废料的生物降解打开一扇新的窗口。
京公网安备 11010802027423号