Quasiparticle band structures and optical properties of monolayer ZrNX (X=Cl, Br, I) under exciton effect

Hao, Qi-Dong; Luo, Yan; Zeng, Zhao-Yi; Chen, Xiangrong; Chen, Qifeng

doi:10.1016/j.ssc.2020.114049

Cited by 7 publications

(2 citation statements)

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“…The G 0 W 0 +RPA calculation does not consider the influence of exciton binding energy on optical absorption, while the G 0 W 0 +BSE calculation results are more accurate because it refers to the optical absorption capacity corrected by BSE exciton. The purpose of comparing whether to add BSE exciton binding energy correction is to compare their exciton binding energy, which affects the recombination of electrons and holes. , The greater the energy, the easier it is for electrons and holes to recombine, which is negative for photocatalysts. The distance between the light absorption peaks calculated by the two methods is the material exciton binding energy.…”

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confidence: 99%

P Doping Promotes the Spontaneous Visible-Light-Driven Photocatalytic Water Splitting in Isomorphic Type II GaSe/InS Heterostructure

Zhang

Yin

2021

J. Phys. Chem. Lett.

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The development and design of clean and efficient water splitting photocatalysts is important for the current situation of energy shortage and environmental pollution. A new type of isomorphic GaSe/InS heterostructure is constructed, and the optoelectronic properties were studied through first-principles calculations. The results show that GaSe/InS vdW heterostructure is a type II semiconductor with a band gap of 2.09 eV. However, through the analysis of the energy band edge position and Gibbs free energy change of water splitting, it is found that the GaSe/InS heterostructure is difficult to undergo overall water splitting. Therefore, nonmetallic element P doping is considered, the established P-doped GaSe/InS (P-GaSe/InS) heterostructure could maintain the type II band arrangement, and under acidic conditions, P-GaSe/InS heterostructure could spontaneously undergo overall water splitting thermodynamically. Furthermore, the low exciton binding energy of P-GaSe/InS heterostructure highlights better light absorption performance. Therefore, these findings indicate that P-GaSe/InS heterostructure is a promising photocatalyst in overall water splitting.

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confidence: 99%

P Doping Promotes the Spontaneous Visible-Light-Driven Photocatalytic Water Splitting in Isomorphic Type II GaSe/InS Heterostructure

Zhang

Yin

2021

J. Phys. Chem. Lett.

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“…23 In recent years, single-layer FeOCl-type materials have attracted a great deal of attention as advanced 2D TE, photovoltaic, and topological materials. 24,25 FeOCl-type monolayers with a space group of Pmmn (No. 59) have great dynamic and thermal stability.…”

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confidence: 99%