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HfX2 (X = Cl, Br, I) Monolayer and Type II Heterostructures with Promising Photovoltaic CharacteristicsSupported by the National Key Research and Development Program of China (Grant No. 2017YFB0405302).
Chinese Physics Letters ( IF 3.5 ) Pub Date : 2020-12-24 , DOI: 10.1088/0256-307x/37/12/127101
Xingyong Huang 1, 2, 3 , Liujiang Zhou 3 , Luo Yan 3 , You Wang 1 , Wei Zhang 1 , Xiumin Xie 1 , Qiang Xu 1 , Hai-Zhi Song 1, 3
Affiliation  

Two-dimensional (2D) materials and their corresponding van der Waals (vdW) heterostructures are considered as promising candidates for highly efficient solar cell applications. A series of 2D HfX2 (X = Cl, Br, I) monolayers are proposed, via first-principle calculations. The vibrational phonon spectra and molecular dynamics simulation results indicate that HfX2 monolayers possess dynamical and thermodynamical stability. Moreover, their electronic structure shows that their Heyd–Scuseria–Ernzerhof(HSE06)-based band values (1.033–1.475 eV) are suitable as donor systems for excitonic solar cells (XSCs). The material’s significant visible-light absorbing capability (∼105 cm−1) and superior power conversion efficiency (∼20%) are demonstrated by establishing a reasonable type II vdW heterostructure. This suggests the significant potential of HfX2 monolayers as a candidate material for XSCs.



中文翻译:

具有良好光伏特性的 HfX2 (X = Cl, Br, I) 单层和 II 型异质结构,国家重点研发计划(批准号:2017YFB0405302)。

二维(2D)材料及其相应的范德华(vdW)异质结构被认为是高效太阳能电池应用的有希望的候选者。通过第一性原理计算,提出了一系列 2D HfX 2 (X = Cl, Br, I) 单层。振动声子光谱和分子动力学模拟结果表明HfX 2单分子层具有动力学和热力学稳定性。此外,它们的电子结构表明,它们基于 Heyd-Scuseria-Ernzerhof(HSE06)的能带值(1.033-1.475 eV)适合作为激子太阳能电池(XSC)的供体系统。该材料显着的可见光吸收能力(~ 10 5 cm -1) 和优异的功率转换效率 (~20%) 通过建立合理的 II 型 vdW 异质结构得到证明。这表明 HfX 2单层作为 XSC 的候选材料具有巨大的潜力。

更新日期:2020-12-24
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