| 引用本文格式: Zhang Ji-Lin,Liang Qian,Qian Guo-Lin. First-principles study on the transition metal atoms X (X = Mn, Tc, Re) doped Janus Ga2SSe materials [J]. J. At. Mol. Phys., 2024, 41(2): 026007 (in Chinese) [张基麟,梁前,钱国林. 过渡金属 X（ X=Cr、Mn、Fe、Tc、Re ）掺杂Janus Ga2SSe 的第一性原理研究 [J]. 原子与分子物理学报, 2024, 41(2): 026007] |
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| 过渡金属 X（ X=Cr、Mn、Fe、Tc、Re ）掺杂Janus Ga2SSe 的第一性原理研究 |
| First-principles study on the transition metal atoms X (X = Mn, Tc, Re) doped Janus Ga2SSe materials |
| 摘要点击 316 全文点击 51 投稿时间：2022-07-13 修订日期：2022-08-01 |
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| DOI编号
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| 中文关键词
二维 Janus Ga2SSe 过渡金属掺杂 磁学性质 电子结构 光学性质 |
| 英文关键词
two-dimensional Janus Ga2SSe transition metal doping magnetic properties electronic structure optical properties |
| 基金项目
贵州大学智能制造产教融合创新平台及研究生联合培养基地（2020－520000－83－01－324061）； 国家自然科学基金 （61264004）； 贵州省高层次创新型人才培养项目（黔科合人才（2015）4015） |
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| 中文摘要
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| 利用密度泛函理论的第一性原理赝势平面波方法，研究过渡金属X（X=Cr、Mn、Fe、Tc、Re）原子掺杂Janus Ga2SSe 的磁性、电子性质及光学性质。研究表明：过渡金属掺杂Janus Ga2SSe体系在Chalcogen-rich条件下有着比Ga-rich条件下更好的稳定性。其中Mn掺杂体系形成能在两种条件下皆为最低。本征Ga2SSe是具有2.02 eV带隙的间接带隙半导体，在紫外区域有着很好的光伏吸收能力。与本征Ga2SSe相比，Cr掺杂体系自旋向上通道出现杂质能级，自旋向上与向下通道不对称，呈磁矩为2.797 μB铁磁性半金属。Mn掺杂体系在其自旋向上通道产生的杂质能级，呈磁矩为3.645 μB的磁性P型半导体。Fe掺杂体系自旋向下通道产生的杂质能级，呈磁矩为 3.748 μB 磁性P型半导体。在Tc与Re掺杂后，带隙皆由间接变直接带隙，呈无磁性的P型半导体。从光学性质来看，各掺杂体系与未掺杂Ga2SSe在介电常数和折射系数上相比有着明显的增强，吸收系数在高能量区（3~10 eV）出现蓝移现象。有着在紫外探测器和光伏吸收领域潜在的应用前景。 |
| 英文摘要
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| The magnetic, electronic, and optical properties of transition metal X (X=Cr, Mn, Fe, Tc, Re) atomically doped Janus Ga2SSe are investigated using the first-principles plane-wave method based on the density functional theory. It’s shown that the transition metal-doped Janus Ga2SSe systems have better stability under Chalcogen-rich condition than under Ga-rich condition. The Mn-doped system has the lowest formation energy under both conditions. The intrinsic Ga2SSe is an indirect bandgap semiconductor with a bandgap of 2.02 eV and has good photovoltaic absorption in the ultraviolet (UV) region. Compared with the intrinsic Ga2SSe, the impurity energy levels appear in the spin-up channel of the Cr-doped system, which makes the spin-up and spin-down channels asymmetric, and presents the ferromagnetic semimetal property with a magnetic moment of 2.797 μB. The impurity energy levels appear in the spin-up channel of the Mn-doped system, making the system become a magnetic P-type semiconductor with a magnetic moment of 3.645 μB. The impurity energy level appears in the spin-down channel of the Fe-doped system, making the system become a P-type semiconductor with a magnetic moment of 3.748 μB magnetic. After doping of Tc and Re, the band gaps are changed from indirect to direct band gaps, and both systems are non-magnetic P-type semiconductors. In terms of optical properties, each doped system has significantly enhanced dielectric constant and refractive coefficient compared with undoped Ga2SSe, and the absorption coefficient appears blue-shifted in the high energy region (3-10 eV). It has potential applications in the field of UV detectors and photovoltaic absorption. |
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