希土類添加単層ＭｏＳ２：　将来のオプト・スピントロニクスの為の材料設計

稀土掺杂单层 MoS2：未来光自旋电子学的材料设计

• 批准号: 15F15374
• 负责人: 吉矢 真人
• 金额: $ 1.34万
• 依托单位: Osaka University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for JSPS Fellows
• 财政年份: 2015
• 资助国家: 日本
• 起止时间: 2015-10-09 至 2018-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-15F15374/
• 关键词: Computational study; Semiconductors; Monolayer; Prediction of properties; Doping; Prediction of Properties

The study on geometry optimization of displaced dopant indicates that the dopant did not occupy substitutional site in MoS2 upon relaxation. Our results pointed out an important aspect of doping into MoS2 that simple cationic substitutional may be carefully decided in computational modelling of defects since there may be more likelihood that dopant at off-cationic site gives minimum energy configuration.It was surprisingly observed that interlayer separation increases after structural relaxation of charged supercells. The findings of our work are technologically very important and this effect has never been observed for MoS2 to best of our knowledge. Increased interlayer separation is advantageous to convert MoS2 from bulk to monolayer without hurting the material during conventional mechanical or chemical methods of achieving monolayers.The symmetry analysis indicates that centrosymmetric structure of pure MoS2 is transformed into non-centrosymmetric structure upon doping RE atoms into one layer of double layer structure of the material. It predicts the usage of RE doped MoS2 for valley polarization and piezoelectric applications.The value of band gap is observed to change in wide range from 0.55-1.53 eV upon doping which predicts usage of MoS2 for applications in detectors and emitters applicable in infrared to visible region of electromagnetic spectrum. In summary, we predict a class of MoS2 based materials having tuneable properties useful for miniature optical and magnetic devices to fulfil the future demands.

置换掺杂剂的几何优化研究表明，掺杂剂在弛豫时没有占据MoS 2中的置换位。我们的研究结果指出了一个重要的方面，掺杂到MoS 2，简单的阳离子取代可能会仔细决定在计算模型的缺陷，因为可能有更多的可能性，在非阳离子位置的掺杂剂给出最小的能量configure.It令人惊讶地观察到，层间分离增加后，结构弛豫的充电超级电池。我们工作的发现在技术上非常重要，据我们所知，这种效应从未在MoS 2中观察到。对称性分析表明，在双层结构材料的一层中掺入稀土元素后，纯MoS 2的中心对称结构转变为非中心对称结构。实验结果表明，稀土掺杂的MoS_2材料的禁带宽度在0.55- 1.53eV之间变化，可以应用于红外-可见光范围内的探测器和发射器。总之，我们预测一类基于二硫化钼的材料具有可调性能，可用于微型光学和磁性器件，以满足未来的需求。

项目成果

Study of structure dependent properties of MoS2

MoS2结构相关特性的研究

• 发表时间: 2016
• 期刊: AMTC letters
• 作者: Abdul Majid;Masato Yoshiya
• 通讯作者: Masato Yoshiya

Role of nitrogen vacancies in cerium doped aluminum nitride

• DOI: 10.1016/j.jmmm.2016.03.065
• 发表时间: 2016-08
• 期刊: Journal of Magnetism and Magnetic Materials
• 影响因子: 2.7
• 作者: A. Majid;Farzana Asghar;U. A. Rana;S. Khan;M. Yoshiya;F. Hussain;Iftikhar Ahmad

A density functional theory study of electronic properties of substitutional alloying of monolayer MoS2 and CeS2 surface models

• DOI: 10.1016/j.comptc.2016.03.025
• 发表时间: 2016-05
• 期刊: Computational and Theoretical Chemistry
• 影响因子: 2.8
• 作者: A. Majid;Zawaria Ghaffar;U. A. Rana;S. Khan;M. Yoshiya

Band Gap Dependence of Exchange Interactions in III-Nitride Based Diluted Magnetic Semiconductors

III 族氮化物基稀磁半导体中交换相互作用的带隙依赖性

• 发表时间: 2016
• 作者: Abdul Majid;Farzana Asghar;Usman Ali Rana;Salauh ud Din;Masato Yoshiya;Fayyaz Hussain;Iftikhar Ahmad;Abdul Majid and Masato Yoshiya
• 通讯作者: Abdul Majid and Masato Yoshiya

Study of structure dependent electronic properties of MoS2

MoS2结构依赖电子特性的研究

• 发表时间: 2016
• 作者: Abdul Majid;Farzana Asghar;Usman Ali Rana;Salauh ud Din;Masato Yoshiya;Fayyaz Hussain;Iftikhar Ahmad;Abdul Majid and Masato Yoshiya;Abdul Majid and Masato Yoshiya
• 通讯作者: Abdul Majid and Masato Yoshiya