Hydrogenation:An Effective Approach to Modulate the Electronic and Magnetic Properties of Germanium Nanoribbons
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- 英文论文题名：Hydrogenation:An Effective Approach to Modulate the Electronic and Magnetic Properties of Germanium Nanoribbons
- 论文作者：Jingwei Liu ; Wei Chen ; Guangtao Yu ; Xuri Huang
- 英文论文作者：Jingwei Liu ; Wei Chen ; Guangtao Yu ; Xuri Huang ; Institute of Theoretical Chemistry ; International Joint Research Laboratory of Nano-Micro Architecture Chemistry ; Jilin University
- 年：2016
- 作者机构：Institute of Theoretical Chemistry, International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Jilin University;
- 英文论文关键词：First principles computation ; Hydrogenation ; Germatium nanoribbons ; Band structure ; Electronic and magnetic properties
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十九分会：化学中的量子与经典动力学
- 语种：英文
- 分类号：O614.431;TB383.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十九分会 ; 化学中的量子与经典动力学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：83k
- 原文格式：D
- 会议级别：全国
摘要
By the means of first-principles computations, we investigated the geometries, stabilities, electronic and magnetic properties of fully and partially hydrogenated germanium nanoribbons(GeNRs). Independent of chirality and ribbon width, all of the fully hydrogenated GeNRs(fH-GeNRs) can exhibit the non-magnetic semiconducting characteristic with a band-gap of 1.156~1.846 eV, where their band-gap slightly decreases with the increase of ribbon width. By hydrogenating GeNRs from both the edges to center step by step, we also obtained partially hydrogenated zigzag GeNRs(pH-zGeNRs) and armchair ones(pH-aGeNRs), which can be viewed as the combination of hydrogenated and pristine GeNRs. Our computational results reveal that the different electronic and magnetic proerties can be observed between pH-zGeNRs and pH-aGeNRs. Specifically, the pH-zGeNRs can exhibit the antiferromagnetic ground state and a band gap about 0.2 eV(much smaller than those of fH-zGeNRs), where the hydrogenation ratio has almost no effect on the band gap. Contrastively, all of the pH-aGeNRs are nonmagnetic semiconductors with the three-families-behavior(N_a=3p, 3p+1 and 3p+2), and their band gaps can be almost same as the prinstine aGeNRs, whose ribbon width is equal to the unhydrogenated part of correlative pH-aGeNR. Obviously, the hydrogenation is an effective approach to tune the band structure of GeNRs, which will be advantageous for promoting Ge-based nanomaterials in the application of multifunctional nanodevices.
By the means of first-principles computations, we investigated the geometries, stabilities, electronic and magnetic properties of fully and partially hydrogenated germanium nanoribbons(GeNRs). Independent of chirality and ribbon width, all of the fully hydrogenated GeNRs(fH-GeNRs) can exhibit the non-magnetic semiconducting characteristic with a band-gap of 1.156~1.846 eV, where their band-gap slightly decreases with the increase of ribbon width. By hydrogenating GeNRs from both the edges to center step by step, we also obtained partially hydrogenated zigzag GeNRs(pH-zGeNRs) and armchair ones(pH-aGeNRs), which can be viewed as the combination of hydrogenated and pristine GeNRs. Our computational results reveal that the different electronic and magnetic proerties can be observed between pH-zGeNRs and pH-aGeNRs. Specifically, the pH-zGeNRs can exhibit the antiferromagnetic ground state and a band gap about 0.2 eV(much smaller than those of fH-zGeNRs), where the hydrogenation ratio has almost no effect on the band gap. Contrastively, all of the pH-aGeNRs are nonmagnetic semiconductors with the three-families-behavior(N_a=3p, 3p+1 and 3p+2), and their band gaps can be almost same as the prinstine aGeNRs, whose ribbon width is equal to the unhydrogenated part of correlative pH-aGeNR. Obviously, the hydrogenation is an effective approach to tune the band structure of GeNRs, which will be advantageous for promoting Ge-based nanomaterials in the application of multifunctional nanodevices.
By the means of first-principles computations, we investigated the geometries, stabilities, electronic and magnetic properties of fully and partially hydrogenated germanium nanoribbons(GeNRs). Independent of chirality and ribbon width, all of the fully hydrogenated GeNRs(fH-GeNRs) can exhibit the non-magnetic semiconducting characteristic with a band-gap of 1.156~1.846 eV, where their band-gap slightly decreases with the increase of ribbon width. By hydrogenating GeNRs from both the edges to center step by step, we also obtained partially hydrogenated zigzag GeNRs(pH-zGeNRs) and armchair ones(pH-aGeNRs), which can be viewed as the combination of hydrogenated and pristine GeNRs. Our computational results reveal that the different electronic and magnetic proerties can be observed between pH-zGeNRs and pH-aGeNRs. Specifically, the pH-zGeNRs can exhibit the antiferromagnetic ground state and a band gap about 0.2 eV(much smaller than those of fH-zGeNRs), where the hydrogenation ratio has almost no effect on the band gap. Contrastively, all of the pH-aGeNRs are nonmagnetic semiconductors with the three-families-behavior(N_a=3p, 3p+1 and 3p+2), and their band gaps can be almost same as the prinstine aGeNRs, whose ribbon width is equal to the unhydrogenated part of correlative pH-aGeNR. Obviously, the hydrogenation is an effective approach to tune the band structure of GeNRs, which will be advantageous for promoting Ge-based nanomaterials in the application of multifunctional nanodevices.
引文