CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application,Chemistry of Materials

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CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application
Chemistry of Materials ( IF 7.2 ) Pub Date : 2018-01-24 00:00:00 , DOI: 10.1021/acs.chemmater.7b05104
Zhiguo Xia ₁ , Huajing Fang ₂ , Xiuwen Zhang ₃ , Maxim S. Molokeev _{4,

5,

6} , Romain Gautier ₇ , Qingfeng Yan ₂ , Su-Huai Wei ₈ , Kenneth R. Poeppelmeier ₉

Affiliation

Discovery of new semiconductor candidates with suitable band gaps is a challenge for optoelectronic application. A facile solvothermal synthesis of a new ternary chalcogenide semiconductor CsCu₅Se₃ is reported. The telluride CsCu₅Te₃ is also predicted to be stable. CsCu₅Se₃ is isostructural with CsCu₅S₃ (space group Pmma). The band gap calculations of these chalcogenide semiconductors using hybrid density functional theory indicate nearly direct band gaps, and their values (about 1.4 eV) were confirmed by the optical absorption spectroscopy. These alkali metal copper chalcogenides are interesting examples of copper-rich structures which are commonly associated with favorable photovoltaic application.

中文翻译：

CsCu ₅ Se ₃：用于光伏应用的具有几乎直接带隙的富铜三元硫族化物半导体

发现具有合适的带隙的新半导体候选物对于光电应用来说是一个挑战。报道了新型三元硫族化物半导体CsCu ₅ Se ₃的轻松溶剂热合成。碲化物CsCu ₅ Te ₃也被认为是稳定的。CsCu ₅ Se ₃与CsCu ₅ S ₃（空间群Pmma）。使用混合密度泛函理论对这些硫族化物半导体的带隙计算表明，带隙几乎是直接的，其值（约1.4 eV）已由光吸收光谱法证实。这些碱金属铜硫属元素化物是通常与有利的光伏应用有关的富铜结构的有趣实例。

更新日期：2018-01-24

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