碱金属
石墨氮化碳
吸附
工作职能
材料科学
电子转移
吸收(声学)
密度泛函理论
电子
单层
金属
分析化学(期刊)
催化作用
无机化学
物理化学
化学
纳米技术
光催化
计算化学
物理
有机化学
复合材料
冶金
量子力学
作者
Kaifei Bai,Zhen Cui,Enling Li,Yingchun Ding,Jiangshan Zheng,Yanpeng Zheng,Chang Liu
标识
DOI:10.1142/s0217984920503613
摘要
The electronic and optical properties of the adsorption of alkali metals (Li, Na, K, Rb, Cs) on graphitic carbon nitride (g-C 3 N[Formula: see text] were calculated and studied based on the first principles of density functional theory. The results investigate that alkali metals adsorbed g-C 3 N 4 has metallic properties, while intrinsic g-C 3 N 4 was semiconducting. Importantly, the charge density differential investigated the charge transfer discovered between the alkali metal and the g-C 3 N 4 monolayer. Meanwhile, the charges (electrons) transfer from the alkali metals to the g-C 3 N 4 system leading to the increase of most carriers in the g-C 3 N 4 system, reducing the resistance of sensors, which is conducive to sensor detection applications. The work function of g-C 3 N 4 decreased from 4.82 eV to 4.09 eV. Especially, the work function of Cs-adsorbed g-C 3 N 4 is the lowest at 4.09 eV, and the reduction rate is 15.15 %, indicating it easier to emit electrons from an external electric field. Moreover, the absorption spectrum of the alkali metal adsorbed on g-C 3 N 4 in the visible light range shows absorption peaks at 380 nm, 412 nm, 420 nm and 476 nm, which cover the visible light area. Thus, the alkali metals adsorbed g-C 3 N 4 system can be used for visible light catalytic. Adsorption of alkali metals can expand the application of g-C 3 N 4 in optoelectronic devices.
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