First-principles study of electronic and magnetic properties in site dependent Fe-doped chalcopyrite ZnSnAs2semiconductors: Comparison with those of Mn- and Cr-doped ZnSnAs2
Source abstract
Abstract
The electronic and magnetic properties of Fe-doped ZnSnAs 2 within chalcopyrite structures have been studied by first-principles calculations using the density functional theory (DFT) full-potential linearized augmented-plane-wave method and the plane-wave pseudopotential methods. The band gap of ZnSnAs 2 was determined to be 0.816 eV using the modified Beck-Jonson (mBJ) exchange potential. When Fe dopants substitutionally replace Sn atoms, half-metallic ferromagnetism is observed in ZnSnAs 2 where in the spin-down band at the Fermi level is entirely unoccupied. The magnetic exchange interaction between two Fe atoms substituting Zn and Sn sites in the supercell with different geometries has been studied. The total energy difference (ΔE) between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations suggests that Fe atom occupation of Zn sites in ZnSnAs 2 leads to a predominantly AFM state, while the Fe atom occupation of Sn sites prefers the FM state.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Chalcogenide Semiconductor Thin Films · ZnO doping and properties · Copper-based nanomaterials and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (41)
Show source-provided references
1. Diluted magnetic III-V semiconductors10.1103/PhysRevLett.63.1849 ↗
2. Making nonmagnetic semiconductors ferromagnetic10.1126/science.281.5379.951 ↗
3. Spintronics: Fundamentals and applications10.1103/RevModPhys.76.323 ↗
4. Magnetic anisotropy of (Ga, Mn)As films grown on Si (001) substrates10.1116/1.2171708 ↗
5. First-principles theory of dilute magnetic semiconductors10.1103/RevModPhys.82.1633 ↗
6. Enhancing the Curie temperature of ferromagnetic semiconductor (Ga, Mn)As to 200 K via nanostructure engineering10.1021/nl201187m ↗
7. Preparation of ferromagnetic (In, Mn)As with a high Curie temperature of 90K10.1063/1.2236210 ↗
8. Growth and characterization of n-type electron-induced ferromagnetic semiconductor (In, Fe)As
9. Electrical control of ferromagnetism in the n-type ferromagnetic semiconductor (In, Fe)Sb with high Curie temperature10.1063/1.5022828 ↗
10. (Ga, Fe)Sb: A p-type ferromagnetic semiconductors10.1063/1.4896539 ↗
11. First-principles prediction of the control of magnetic properties in Fe-doped GaSb and InSb10.1063/1.5046912 ↗
12. The electronic structures and ferromagnetism of Fe-doped GaSb: The first-principle calculation study10.1016/j.physb.2017.07.027 ↗
13. Room temperature ferromagnetism in novel diluted magnetic semiconductor Cd1-xMnxGeP210.1143/JJAP.39.L949 ↗
14. Room-temperature ferromagnetism in chalcopyrite Mn-doped ZnSnAs2 single crystals10.1016/S0038-1098(02)00094-7 ↗
15. MBE growth of Mn-doped ZnSnAs2 thin films10.1016/j.jcrysgro.2008.09.110 ↗
16. MBE growth of Mn-doped Zn-Sn-As compounds on (0 0 1) InP substrates10.1016/j.jcrysgro.2006.12.015 ↗
17. J. T. Asubar, A. Kato, Y. Jinbo, N. Uchitomi, Electrotransport properties of p-ZnSnAs2 thin films grown by molecular beam epitaxy on semi-insulating (001) InP substrates, Jpn. J. Appl. Phys. 47 (1S), 657, https://doi.org/10.1143/JJAP.47.657.10.1143/JJAP.47.657 ↗
18. Impurity band conduction and negative magnetoresistance in p-ZnSnAs2 thin films10.1002/pssc.200881189 ↗
19. High-resolution X-ray diffraction studies of ZnSnAs2 epitaxial films nearly lattice-matched to InP substrates10.1016/j.phpro.2010.01.190 ↗
20. Effect of thermal annealing on the properties of narrow-band gap ZnSnAs2 epitaxial films on InP (001) substrates10.1016/j.phpro.2010.01.188 ↗
21. Large As sublattice distortion in sphalerite ZnSnAs2 thin films revealed by x-ray fluorescence holography10.1063/1.4945004 ↗
22. Magnetic phase change in Mn-doped ZnSnAs2 thin films depending on Mn concentration10.1063/1.5007799 ↗
23. Ab-initio study of ferromagnetism in Mn-doped ZnSnAs2 Phys
24. K. Hayashi, N. Uchitomi, J. T. Asubar, N. Happo, W. Hu, S. Hosokawa, M. Suzuki, Three dimensional local structure analysis of ZnSnAs2: Mn by X-ray fluorescence holography, J. Appl. Phys. 50 (2011) 01BF05, https://doi.org/10.1143/JJAP.50.01BF05.10.7567/JJAP.50.01BF05 ↗
25. H. Oomae, K. Sato, M. Shinoda, M. I. Faris bin Ishak, H. Toyoda, M. Akabori, H. Kizaki, S. Nakamura, J. T. Asubar, N. Uchitomi, Epitaxial growth and characterization of Cr-doped ZnSnAs2 thin films on InP substrates, Jpn. J. Appl. Phys. 59 (2020) 030609, https://doi.org/10.35848/1347-4065/ab7273.10.35848/1347-4065/ab7273 ↗
26. Applications of II-VI diluted magnetic semiconductors for magneto-electronics
27. Structural and magnetic properties of (Zn, Fe)Te thin films grown by MBE under Zn-rich flux condition10.1016/j.jcrysgro.2016.12.030 ↗
28. Half-metallic ferromagnetism of chalcopyrite ZnCrAs2: A first-principles prediction10.1063/1.3530728 ↗
29. H. Yi. H. Park, Electronic structure and magnetism of chalcopyrite semiconducting CdGeP2:Cr, Phys. B 359-361 (2005) 1466, https://doi.org/10.1016/j.physb.2005.01.455.10.1016/j.physb.2005.01.455 ↗
30. First- principles study of ZnSnAs2-based diluted magnetic semiconductors10.7567/JJAP.57.020306 ↗
31. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Hvasnicka, J. Luitz, K. Schwarz, WIEN2k, An Augmented Plane Wave Local Orbitals Program for Calculating Crystal Properties, Techn. Univ. Wien, Austria, ISBN 3-9501031-1-2, 2001.
32. Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential10.1103/PhysRevLett.102.226401 ↗
33. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials10.1088/0953-8984/21/39/395502 ↗
34. Ab initio modeling of the structural, electronic, and optical properties of AIIBIVCV2 semiconductors10.1103/PhysRevB.85.205201 ↗
35. Magnetic exchange interactions in Mn doped ZnSnAs2 chalcopyrite10.1016/j.jmmm.2015.08.025 ↗
36. First-principles study on ferromagnetism in Mg-doped SnO210.1063/1.3272674 ↗
37. Mn-doped ZnSnAs2 chalcopyrites: an ab initio study of antiferromagnetic semiconductors10.1016/j.jmmm.2003.12.1038 ↗
38. Experimental evidence for site preference of Mn substitution in ferromagnetic (Zn, Mn, Sn)As2 films10.1088/1757-899X/21/1/012005 ↗
39. H. Kizaki, K. Hayashi, Cong Lu, N. Happo, S. Hosokawa, S. Hidaka, S. Hayashi, M. Suzuki, N. Uchitomi, Anomalous atomic fluctuations in the local structure around Mn of(Zn,Sn,Mn)As2thin films, Phys. Rev. B106, (2022) 064434, https://doi.org/10.1103/PhysRevB.106.064434.10.1103/PhysRevB.106.064434 ↗
40. Material design of half-metallic zinc-blende CrAs and the synthesis by molecular-beam epitaxy10.1143/JJAP.39.L1118 ↗
41. Theoretical prediction of maximum Curie temperatures of Fe-based dilute magnetic semiconductors by first-principles calculations10.7567/1882-0786/ab2360 ↗