Density-Functional Calculation of Methane Adsorption on Graphenes

被引：47

作者：

Chen, Xian-Ping ^{[1
,2
]}

Yang, Ning ^{[2
]}

Ni, Jia-Ming ^{[2
]}

Cai, Miao ^{[2
]}

Ye, Huai-Yu ^{[3
]}

Wong, Cell K. Y. ^{[3
]}

Leung, Stanely Y. Y. ^{[3
]}

Ren, Tian-Ling ^{[1
]}

机构：

[1] Tsinghua Univ, Inst Microelect, Beijing 100084, Peoples R China

[2] Guilin Univ Elect Technol, Fac Electromech Engn, Guilin 541004, Peoples R China

[3] State Key Lab Solid State Lighting, Changzhou 213161, Peoples R China

来源：

IEEE ELECTRON DEVICE LETTERS | 2015年 / 36卷 / 12期

基金：

国家高技术研究发展计划(863计划); 中国国家自然科学基金;

关键词：

Density-functional theory; graphene; methane; adsorption; gas sensors;

D O I：

10.1109/LED.2015.2492580

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The adsorption behaviors of methane adsorbed on different graphenes (pristine, and B-, N-, P-, and Al-doped monolayer and multilayer) are analyzed using density-functional theory. The results demonstrate that the sensing performance of graphene as a methane sensor strongly depends on the selection of dopants and the number of layers. The adsorption energy on monolayer P-doped or Al-doped graphene shows about one order of magnitude higher than that with other dopants. In addition, graphenes doped with different impurities show different responses to the charge transfer. A further analysis indicates that the multilayer structure has a positive effect on the adsorption energy on the pristine, B-doped, and N-doped graphene, while the P-doped or Al-doped graphene shows a significant decrease with the increase in the number of layers. Moreover, the multilayer structure has a minor effect on the charge transfer. Based on the combined effects on the adsorption energy and the charge transfer, Al-doped monolayer graphene is the optimal candidate for methane sensing.

引用

页码：1366 / 1368

页数：3

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