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s-p orbital hybridization: a strategy for developing efficient photocatalysts with high carrier mobility
Science Bulletin ( IF 18.9 ) Pub Date : 2018-03-02 , DOI: 10.1016/j.scib.2018.02.020
Zhong-Fei Xu 1 , Kang Xu 1 , Hai-Feng Feng 2 , Yi Du 2 , Wei-Chang Hao 1
Affiliation  

Highlights

The s-p orbital hybridization has been interpreted as an efficient strategy for active photocatalysts with high carrier mobility, owing to its ability of obtaining large overlap between valence electrons which reslut in dispersive energy bands.

Strategies for efficient utilization of s-p orbital hybridization are proposed: materials composed of elements that are rich in s and p electrons, with a close packed crystal structure and large-size atoms are more likely to possess higher carrier mobility and be promising candidates as highly active photocatalysts.

Effective mass of most of the s-p species is smaller than that of s-p-d and Bi-based material. The value of effective mass of 0.4 m0 is set as a criterion to identify the electron mobility. Based on the calculation results, GeH, GaAs, GaP, InP, P, BN, GeS2, ZnS are indicated as the promising candidates for photocatalysts with high carrier mobility.



中文翻译:

sp轨道杂化:开发具有高载流子迁移率的高效光催化剂的策略

强调

sp 轨道杂化被解释为具有高载流子迁移率的活性光催化剂的有效策略,因为它能够获得价电子之间的大重叠,从而导致色散能带。

提出了有效利用 sp 轨道杂化的策略:由富含 s 和 p 电子的元素组成、具有紧密堆积的晶体结构和大尺寸原子的材料更有可能拥有更高的载流子迁移率,并且是有前途的高活性候选材料光触媒。

大多数 sp 物种的有效质量小于 spd 和 Bi 基材料的有效质量。0.4 m 0的有效质量值被设置为识别电子迁移率的标准。基于计算结果,GeH、GaAs、GaP、InP、P、BN、GeS 2、ZnS被认为是具有高载流子迁移率的光催化剂的有前途的候选者。

更新日期:2018-03-02
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