Two-dimensional (2D) materials with the vertical intrinsic electric fields show great promise in inhibiting the recombination of photogenerated carriers and widening light absorption region for the photocatalytic applications. For the first time, we investigated the potential feasibility of the experimentally attainable 2D M₂X₃ (M = Al, Ga, In; X = S, Se, Te) family featuring out-of-plane ferroelectricity used in photocatalytic water splitting. By using first-principles calculations, all the nine members of 2D M₂X₃ are verified to be available photocatalysts for overall water splitting. The predicted solar-to-hydrogen efficiency of Al₂Te₃, Ga₂Se₃, Ga₂Te₃, In₂S₃, In₂Se₃, and In₂Te₃ are larger than 10%. Excitingly, In₂Te₃ is manifested to be an infrared-light driven photocatalyst, and its solar-to-hydrogen efficiency limit using the full solar spectrum even reaches up to 32.1%, which breaks the conventional theoretical efficiency limit.

中文翻译：

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二维材料中的本征电场提高了光解水分解的太阳能效率

具有垂直固有电场的二维（2D）材料在抑制光生载流子的复合以及拓宽光催化应用的光吸收区域方面显示出巨大的希望。首次，我们研究了在光催化水分解中使用面外铁电的实验上可实现的2D M ₂ X ₃（M = Al，Ga，In; X = S，Se，Te）系列的潜在可行性。通过使用第一性原理计算，所有2D M ₂ X ₃的9个成员都被证明是可用于整体水分解的光催化剂。Al ₂ Te ₃，Ga ₂ Se的预测的氢能效率_在图3中，Ga ₂ Te ₃，In ₂ S ₃，In ₂ Se ₃和In ₂ Te ₃大于10％。令人兴奋的是，In ₂ Te ₃被证明是红外光驱动的光催化剂，其在整个太阳光谱范围内的太阳-氢效率极限甚至高达32.1％，这打破了传统的理论效率极限。