Investigation of Contact Electrification between 2D MXenes and MoS_2 through Density Functional Theory and Triboelectric Probes

Haiqi Gao; Mingao Hu; Junfei DingBailu XiaGuanglu YuanHuasheng SunQinghao XuShiyu ZhaoYawei JiangHong WuMing YuanJiahui LiBingxiang LiJin ZhaoDewei RaoYannan Xie

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Investigation of Contact Electrification between 2D MXenes and MoS_2 through Density Functional Theory and Triboelectric Probes

机译：Investigation of Contact Electrification between 2D MXenes and MoS_2 through Density Functional Theory and Triboelectric Probes

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Contact electrification (triboelectrification) (CE) is a universal phenomenonin ambient environment and has been recorded for more than 2600 years.Nonetheless, the intrinsic mechanism of CE still remains controversial.Herein, based on first-principles theory, the underlying mechanism in CEis systematically investigated between metallic MXenes and semiconductiveMoS_2. The results show that the work functions of contacting materialsdominate the direction of electron transfer during CE process. That is, theelectron will be transferred from the material with low work function to theone with high work function. The theoretical prediction is verified experimentallythrough investigating triboelectric probes based on MXenes and MoS_2nanomaterials. Additionally, it is noted that the interfacial potential barrierand the work function difference together modulate the amount of transferredelectron. Electron transfer mainly occurs in the repulsive forces region wherethe interaction distance between the two materials is shorter than the normalbonding length. The quantum calculation results agree well with the Wangtransition theory. Furthermore, it is also noticed that, due to the wave-particleduality of electron, electron transfer will obviously occur at the attractiveforce region when the two contacting materials exhibit a larger work functiondifference.

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来源
《Advanced functional materials》 |2023年第15期|2213410.1-2213410.10|共10页
作者
Haiqi Gao; Mingao Hu; Junfei DingBailu XiaGuanglu YuanHuasheng SunQinghao XuShiyu ZhaoYawei JiangHong WuMing YuanJiahui LiBingxiang LiJin ZhaoDewei RaoYannan Xie;
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作者单位

State Key Laboratory of Organic Electronics and InformationDisplays & Institute of Advanced Materials (IAM)Nanjing University of Posts & TelecommunicationsNanjing 210023, China;

Department of Applied PhysicsNanjing University of Science and TechnologyNanjing 210094, China;

School of Materials Science and EngineeringJiangsu UniversityZhenjiang 212013, China;

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contact electrification; electron transfers; first-principles theory; triboelectric nanogenerators; triboelectric probes; Wang transition;

Investigation of Contact Electrification between 2D MXenes and MoS_2 through Density Functional Theory and Triboelectric Probes

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