应变对(Ga, Mo)Sb磁学和光学性质影响的理论研究

潘凤春; 林雪玲; 王旭明

doi:10.7498/aps.71.20212316

摘要

近年来, 作为一种自旋电子学领域的关键材料, 具有高温本征铁磁性的稀磁半导体受到了广泛的关注. 为探索能够提高本征铁磁性居里温度(Curie temperature, T_C)的方法, 本文运用第一性原理LDA+U方法研究了应变对Mo掺杂GaSb的电子结构、磁学及光学性质的影响. 研究结果表明: –6%—2.5%应变范围下GaSb半导体材料具有稳定的力学性能, 压应变下GaSb材料的可塑性、韧性增强, 有利于GaSb半导体材料力学性能的提升; 应变对Mo替代Ga缺陷(Mo_Ga)的电子结构有重要的影响, –3%至–1.2%应变范围下Mo_Ga处于低自旋态(low spin state, LSS), 具有1${\mu _{{\rm{B}}}}$的局域磁矩, –1.1%—2%应变范围下Mo_Ga处于高自旋态(high spin state, HSS), 具有3${\mu _{{\rm{B}}}}$的磁矩; 不管是LSS还是HSS, Mo_Ga产生局域磁矩之间的耦合都是铁磁耦合, 但铁磁耦合的强度和物理机制不同, 适当的压应变可有效提高铁磁耦合强度, 这有利于实现高T_C的GaSb基磁性半导体; Mo可极大提高GaSb半导体材料的电极化能力, 这有利于光生电子-空穴对的形成和分离, 提高掺杂体系对长波光子的光电转化效率; Mo引入的杂质能级使电子的带间跃迁对所需要吸收光子的能量变小, 掺杂体系光学吸收谱的吸收边发生了红移, 拉应变可进一步提升(Ga,Mo)Sb体系在红外光区的光学性能.

关键词:

Abstract

In recent decades, as a kind of critical material in spintronics field, the diluted magnetic semiconductor with high temperature and intrinsic ferromagnetism has attracted extensive attention. In order to explore the approach to enhancing Curie temperature (T_C), the LDA+U method of the first-principles calculation is adopted to study the effect of strain on electronic structure, magnetic and optical properties in Mo doped GaSb system. The results indicate that the structure of GaSb is stable with strain in a range of –6%—2.5%. Plasticity and toughness of GaSb increase under compressive strains, which is conducive to the improvement of the mechanical properties. The strain affects the electronic structure of Mo_Ga greatly. In a range from –3% to –1.2%, Mo_Ga is in the low spin state (LSS) with a 1${\mu _{{\rm{B}}}}$local magnetic moment, while in a range of –1.1%—2%, Mo_Ga is in high spin state (HSS) with a 3${\mu _{{\rm{B}}}}$moment. The magnetic interactions between Mo_Ga and Mo_Ga are all ferromagnetic for LSS and so is the case for HSS, although they are different in coupling intensity and mechanism. In particular, appropriate compressive strains can improve the strength of ferromagnetic coupling effectively and are favorable for the preparation of the GaSb-based diluted magnetic semiconductors with high Curie temperatures and inherent ferromagnetism. Moreover, we find that Mo can greatly improve the polarization capability of GaSb and play a vital role in forming and separating the electron-hole pairs, and thus further improving the photoelectric conversion capability for long wave photons. The energy required to absorb photons for inter-band transition of electrons decreases because of the impurity levels induced by Mo, which leads the absorption edge to be red-shifted. The optical properties of (Ga,Mo)Sb in infrared region are further enhanced by the tensile strain.

Keywords:

作者及机构信息

宁夏大学物理与电子电气工程学院, 银川　750021

通信作者: 王旭明, wang_xm@126.com

基金项目: 国家自然科学基金(批准号: 11764032, 11665018)资助的课题.

Authors and contacts

School of Physics and Electronic-Electrical Engineering, Ningxia University, Yinchuan 750021, China

Corresponding author: Wang Xu-Ming, wang_xm@126.com

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11764032, 11665018).

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施引文献

图 1 GaSb超晶胞结构, 其中大的绿色球代表Ga原子, 小的紫色球代表Sb原子

Fig. 1. Structure of GaSb supercell, where the big green balls and small purple balls denote Ga and Sb atoms, respectively.

下载: 全尺寸图片幻灯片

图 2 力学稳定性判据

Fig. 2. Criteria of mechanical stability.

下载: 全尺寸图片幻灯片

图 3 (Ga, Mo)Sb体系在HSS和LSS下的态密度图　(a) 零应变下的TDOS; (b)零应变下Mo-4d电子的PDOS; (c) –1.2%应变下的TDOS; (d) –1.2%应变下Mo-4d电子的PDOS

Fig. 3. Density of states (DOS) of (Ga, Mo)Sb in HSS and LSS: (a) TDOS and (b) PDOS of Mo-4d without strain; (c) the TDOS and (d) the PDOS of Mo-4d under –1.2% strain.

下载: 全尺寸图片幻灯片

图 4 (a) 应变下, (Ga, Mo)Sb体系中掺杂Mo原子和近邻Sb原子的磁矩; (b) 应变下, S(12)和S(23)结构的ΔE

Fig. 4. (a) Magnetic moments contributed by Mo and neighbor Sb (N Sb) under strains and (b) ΔE of S(12) and S(23) under strains, respectively.

下载: 全尺寸图片幻灯片

图 5 等值面为0.01 e/Å³的空间自旋密度图　(a) HSS下Mo_Ga; (b) LSS下Mo_Ga; (c) HSS下S(12)结构FM耦合; (d) LSS下S(23)结构FM耦合

Fig. 5. The spatial spin density for (a) Mo_Ga under HSS, (b) Mo_Ga under LSS, (c) FM coupling of S(12) under HSS, (d) FM coupling of S(23) under LSS, respectively. The isovalue is set to 0.01 e/Å³.

下载: 全尺寸图片幻灯片

图 6 d电子轨道四面体晶场分裂示意图

Fig. 6. Diagram of Mo-4d orbital splitting under tetrahedral crystal field.

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图 7 (Ga, Mo)Sb体系的能带图　(a)零应变下HSS; (b) –1.2%应变下LSS. 黑色实线表示自旋向上的能带, 红色虚线表示自旋向下的能带. 在能量为0处的水平蓝色虚线表示费米能级

Fig. 7. Band structures of (Ga, Mo)Sb in (a) HSS without strain and (b) LSS under –1.2% strain. Black solid lines and red dotted lines denote spin-up and spin-down bands, respectively. The horizontal blue dotted lines located at 0 energy are Fermi levels.

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图 8 (a) 应变下, GaSb和(Ga, Mo)Sb的光学吸收谱; (b) 应变下, GaSb和(Ga, Mo)Sb的复介电函数, 实线代表实部, 虚线代表虚部

Fig. 8. (a) Absorption spectra and (b) complex dielectric function of GaSb and (Ga, Mo)Sb under strains. In panel (b) solid and dotted lines denote real and imaginary parts, respectively.

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表 1 应变下GaSb的体积模量B、剪切模量G、泊松比$\gamma $和B/G

Table 1. Bulk modulus B, shear modulus G, Poisson ratio $\gamma $ and B/G under strains.

Strain/%	B/GPa	G/GPa	$\gamma $	B/G
–6	148.21	37.67	0.38	3.93
–5	129.66	43.08	0.35	3.01
–3.7	109.93	43.85	0.32	2.51
–2	90.03	43.30	0.29	2.08
0	68.77	47.21	0.22	1.46
0.5	68.73	47.17	0.22	1.47
1	64.26	45.47	0.21	1.48
1.5	61.35	40.38	0.20	1.52
2	55.49	38.02	0.20	1.53

下载: 导出CSV

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[17]	Tu N T, Hai P N, Le D A, Tanaka M 2014 Appl. Phys. Lett. 105 132402 Google Scholar
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[29]	Linpeng X, Karin T, Durnev M V, Glazov M M, Schott R, Wieck A D, Ludwig A, Fu K M C 2021 Phys. Rev. B 103 115412 Google Scholar
[30]	Patel K, Prosandeev S, Xu B, Xu C S, Bellaiche L 2021 Phys. Rev. B 103 094103 Google Scholar
[31]	Zhong H X, Xiong W Q, Lv P F, Yu J, Yuan S J 2021 Phys. Rev. B 103 085124 Google Scholar
[32]	Goel S, Anh L D, Ohya S, Tanaka M 2019 Phys. Rev. B 99 014431 Google Scholar
[33]	Rawat K, Fong D D, Aidhy D S 2021 J. Appl. Phys. 129 095301 Google Scholar
[34]	Breev I D, Poshakinskiy A V, Yakovleva V V, et al. 2021 Appl. Phys. Lett. 118 084003 Google Scholar
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[39]	Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748 Google Scholar
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[42]	Jakowetz W, Ruhle W, Breuninger, Pilkuhn M 1972 Phys. Status Solidi (A) 12 169 Google Scholar
[43]	Van de Walle C G, Neugebauer J 2004 J. Appl. Phys. 95 3851 Google Scholar
[44]	Zota C B, Kim S H, Yokoyama M, Takenaka M, Takagi S 2012 Appl. Phys. Express 5 071201 Google Scholar
[45]	Yokoyama M, Nishi K, Kim S, Yokoyama H, Takenaka M, Takagi S 2014 Appl. Phys. Lett. 104 093509 Google Scholar
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[47]	Reuss A 1929 Z. Ang. Math. Mech. 9 49 Google Scholar
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