Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3†,Energy & Environmental Science

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Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3†
Energy & Environmental Science ( IF 32.4 ) Pub Date : 2017-11-20 00:00:00 , DOI: 10.1039/c7ee02702h
Korina Kuhar _{1,

2,

3,

4,

5} , Andrea Crovetto _{2,

3,

5,

6,

7} , Mohnish Pandey _{1,

2,

3,

4,

5} , Kristian S. Thygesen _{1,

2,

3,

4,

5} , Brian Seger _{2,

3,

5,

6,

7} , Peter C. K. Vesborg _{2,

3,

5,

6,

7} , Ole Hansen _{2,

3,

5,

6,

7} , Ib Chorkendorff _{2,

3,

5,

6,

7} , Karsten W. Jacobsen _{1,

2,

3,

4,

5}

Affiliation

One of the key challenges in photoelectrochemical water splitting is to identify efficient semiconductors with band gaps of the order of ∼2 eV to operate as the large-band-gap component in water splitting tandem devices. Here, we address this challenge by extensive computational screening of ternary sulfides followed by synthesis and confirmation of the properties of one of the most promising materials. The screening focusses on materials with ABS₃ composition taking both perovskite and non-perovskite structures into consideration, and the material selection is based on descriptors for thermodynamic stability, light absorption, charge mobility, and defect tolerance. One of the most promising candidates identified is LaYS₃. This material was synthesized directly in thin-film form demonstrating its stability, crystal structure, light absorption, and strong photoluminescence. These data confirms its potential applicability in tandem photoelectrochemical devices for hydrogen production.

中文翻译：

用于太阳能转换应用的钙钛矿硫化物：所选化合物LaYS ₃†的计算筛选和合成

光电化学水分解的关键挑战之一是确定带隙约为2 eV的有效半导体，以用作水分解串联装置中的大带隙组件。在这里，我们通过三元硫化物的大量计算筛选，然后合成和确认最有前途的材料之一的性能来应对这一挑战。筛选集中在考虑钙钛矿和非钙钛矿结构的具有ABS ₃成分的材料，材料的选择基于热力学稳定性，光吸收，电荷迁移率和缺陷耐受性的描述。确定的最有前途的候选人之一是LaYS ₃。该材料直接以薄膜形式合成，表明其稳定性，晶体结构，光吸收性和强光致发光性。这些数据证实了其在串联光电化学装置中用于制氢的潜在适用性。

更新日期：2017-11-20

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