Tuning electronic, magnetic and optical properties of Cr-doped antimonene via biaxial strain engineering
Tuning electronic, magnetic and optical properties of Cr-doped antimonene via biaxial strain engineering
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通过双轴应变工程调节铬掺杂锑烯的电子、磁性和光学性质
DOI：
10.1016/j.apsusc.2018.08.252
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发表时间：
2019
影响因子：
6.7
通讯作者：
Wu Ping
中科院分区：
文献类型：
--
作者：
Dai Shuhua;Lu Yi Lin;Wu Ping
我们的工作为可控和可调谐自旋电子学和光电子学器件开辟了一条新的途径。采用密度泛函理论（DFT）方法探讨了双轴应变和掺杂对电子结构、磁性和光学性质的影响。结果表明，Cr掺杂的锑烯是一种窄的间接带隙半导体（0.44 eV），由于自旋轨道耦合（SOC）作用，价带顶（VBM）从K点变为10点。因此，在EF附近存在着由强p-d杂化和SOC效应共同作用引起的显著的自旋劈裂。Cr掺杂锑烯体系的总净磁矩为3.00 µBin，而它们之间的耦合相互作用为反铁磁性（AFM）级，这有利于其在AFM基自旋电子器件中的应用。在应变和Cr掺杂共存的情况下，在6%的双轴拉伸应变下，Cr掺杂体系由磁性半导体转变为磁性半金属材料。最有趣的是，当双轴应变范围从-4%到-6%时，可以实现带隙闭合，因此这些系统呈现金属特性。与未应变掺杂系统相比，在双轴拉伸应变为6%和8%时，局部磁矩分别增加到4.49和5.00 µBat。更重要的是，我们发现，可见光的吸收效率可以增加铬掺入以及双轴压缩应变施加到铬掺杂锑系统。
Our work develops a novel pathway for controllable and tunable spintronics and optoelectronics devices. The biaxial strain and doping functions on electronic structure, magnetic and optical properties were explored with the method of density functional theory (DFT). Results show that the Cr-doped antimonene is a narrow indirect band-gap semiconductor (0.44 eV), and the valence band maximum (VBM) changes from K to Г point due to spin-orbit coupling (SOC) interaction. Hence, there exists a remarkable spin splitting near EFcaused by the coexistence of strongp-dhybridization and SOC effect. The total net magnetic moment is 3.00 µBin Cr-doped antimonene system, while the coupling interaction between them is anti-ferromagnetism (AFM) order, which facilitates its use in AFM-based spintronic devices. For the case of coexistence of strain and Cr dopant, the Cr-doped system transforms from magnetic semiconductor to magnetic half-metal material under the biaxial tensile strain of 6%. Most interestingly, the band gap closing can be achieved when biaxial strains range from −4% to −6%, so these systems present metal characteristics. Comparing with the unstrained doping system, the local magnetic moments increase to 4.49 and 5.00 µBat biaxial tensile strains of 6% and 8%, respectively. More importantly, we found that the absorption efficiency of visible light can be increased by Cr incorporation as well as biaxial compression strain applied to the Cr-doped antimonene system.
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影响因子：
2.8
作者：
Yonghong Hu;Yunyi Wu;Shengli Zhang
通讯作者：
Yonghong Hu;Yunyi Wu;Shengli Zhang
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
DOI：
--
发表时间：
2009
期刊：
--
影响因子：
--
作者：
S. Bae;Hyeong Keun Kim;Xianfang Xu;Jayakumar Balakrishnan;Tian;Lei;Young Il Song;Young Jin Kim-Young-J
通讯作者：
S. Bae;Hyeong Keun Kim;Xianfang Xu;Jayakumar Balakrishnan;Tian;Lei;Young Il Song;Young Jin Kim-Young-J
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影响因子：
17.1
作者：
Ma, Yandong;Dai, Ying;Huang, Baibiao
通讯作者：
Huang, Baibiao
影响因子：
2.7
作者：
Okoye, CMI
通讯作者：
Okoye, CMI