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Two-dimensional BiP_3 with high carrier mobility and moderate band gap for hydrogen generation from water splitting

机译：具有高载流子迁移率和中等带隙的二维BiP_3，用于水分解产生氢

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摘要

The monolayered bismuth triphosphide (BiP3) with C2/m and P3m1 space groups are predicted as a new body of the 2D triphosphide structures by using the first principles calculations. The results demonstrate that the BiP3 monolayers possess indirect bandgaps of 1.36 and 2.20 eV (HSE06) or 1.34 and 2.64 eV (G(0)W(0)). The band edges of the monolayer of P3m1 BiP3 can straddle the reduction and oxidation potentials of the water splitting reaction of hydrogen production even under the uniaxial or biaxial strain from - 2% to 1%. Moreover, the highest mobility of 2.49 x 10(5) cm(2) V-1 s(-1) for the hole of the P3m1 BiP3 monolayer is larger than the previously reported values of triphosphide monolayers. The obvious absorptions in the visible light range are observed for both BiP3 monolayers and that of the P3m1 structure can be improved by the tensile strain. Therefore, the P3m1 BiP3 monolayer is a promising candidate of the photocatalytic materials for the water splitting reaction to produce hydrogen under driven by the visible light.
机译：通过使用第一性原理计算，将具有C2 / m和P3m1空间基团的单层三硫化铋（BiP3）预测为二维三磷结构的新主体。结果表明，BiP3单层具有1.36和2.20 eV（HSE06）或1.34和2.64 eV（G（0）W（0））的间接带隙。即使在单轴或双轴应变从-2％到1％的情况下，P3m1 BiP3单层的能带边缘也可以跨越制氢反应的水分解反应的还原和氧化电位。此外，P3m1 BiP3单层孔的最高迁移率为2.49 x 10（5）cm（2）V-1 s（-1），大于先前报道的三磷化物单层值。 BiP3单层膜均在可见光范围内观察到明显的吸收，而P3m1结构的吸收可通过拉伸应变得到改善。因此，在可见光的驱动下，P3m1 BiP3单层是光催化材料中用于水分解反应以产生氢的有希望的候选物。

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