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Elucidating the Influence of Sulfur Vacancies on Nonradiative Recombination Dynamics in Cu2ZnSnS4 Solar Absorbers
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-11-24 , DOI: 10.1021/acs.jpclett.0c03175 Zhi Chen 1 , Ping-Zhi Zhang 1 , Yu Zhou 1 , Xingming Zhang 1 , Xiaorui Liu 2 , Zhufeng Hou 3 , Jianfeng Tang 1 , Wei Li 1
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-11-24 , DOI: 10.1021/acs.jpclett.0c03175 Zhi Chen 1 , Ping-Zhi Zhang 1 , Yu Zhou 1 , Xingming Zhang 1 , Xiaorui Liu 2 , Zhufeng Hou 3 , Jianfeng Tang 1 , Wei Li 1
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We report a time-domain ab initio simulation of charge carrier trapping and relaxation dynamics in pristine and defect-containing kesterite Cu2ZnSnS4 (CZTS) structures. Our simulations show that introduction of a neutral sulfur vacancy in the CZTS system leads to a decrease of the charge recombination rate by a factor of ∼4, and the doubly positively charged sulfur vacancy results in a minor decrease of carrier lifetime, as compared to the pristine CZTS system. The neutral sulfur vacancy weakens the nonadiabatic (NA) electron–phonon coupling by moderately localizing charge density and accelerates the pure dephasing process, extending charge carrier lifetime. Therefore, the neutral sulfur vacancy is electrically benign. The doubly positively charged sulfur vacancy introduces a subgap state which is hardly populated, and recombination of the electron and hole bypassing the trap state dominates. As a result, the recombination rate decreases in the doubly charged sulfur vacancy structure. The reported results identified the key role of the sulfur-related vacancy on charge carrier trapping and relaxation of CZTS materials, carrying important implications for further optimization of CZTS and other thin-film solar cell materials.
中文翻译：
阐明了硫空位对Cu 2 ZnSnS 4太阳吸收体中非辐射复合动力学的影响。
我们报告时域从头开始的电荷载体俘获和弛豫动力学的原始和含缺陷的钾钛矿Cu 2 ZnSnS 4的动力学模拟（CZTS）结构。我们的模拟结果表明，在CZTS系统中引入中性硫空位会导致电荷复合速率降低约4倍，而与Zr相比，双正电荷硫空位会导致载流子寿命略有下降。原始的CZTS系统。中性硫空位通过适度局部化电荷密度来削弱非绝热（NA）电子-声子耦合，并加速纯相移过程，从而延长了载流子寿命。因此，中性硫空位是电良性的。双带正电的硫空位引入了几乎不填充的亚带隙状态，并且电子和空穴的复合绕过了俘获状态，占主导地位。结果，双电荷的硫空位结构中的复合率降低。
更新日期：2020-12-17
中文翻译：
阐明了硫空位对Cu 2 ZnSnS 4太阳吸收体中非辐射复合动力学的影响。
我们报告时域从头开始的电荷载体俘获和弛豫动力学的原始和含缺陷的钾钛矿Cu 2 ZnSnS 4的动力学模拟（CZTS）结构。我们的模拟结果表明，在CZTS系统中引入中性硫空位会导致电荷复合速率降低约4倍，而与Zr相比，双正电荷硫空位会导致载流子寿命略有下降。原始的CZTS系统。中性硫空位通过适度局部化电荷密度来削弱非绝热（NA）电子-声子耦合，并加速纯相移过程，从而延长了载流子寿命。因此，中性硫空位是电良性的。双带正电的硫空位引入了几乎不填充的亚带隙状态，并且电子和空穴的复合绕过了俘获状态，占主导地位。结果，双电荷的硫空位结构中的复合率降低。
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