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InN,as an important Ⅲ-nitride,has high electron mobility and low electron effective mass,so it has a wide range of applications in optoelectronic devices,high-frequency high-speed devices,and high-power microwave devices.The Ⅲ-nitrides based dilute magnetic semiconductors (DMSs) can be developed by leveraging the existing fabrication technology for Ⅲ-nitride semiconductor electronic devices,leading to novel semiconductor spintronic devices with a multiplicity of electrical,optical,and magnetic properties.It has been reported that room temperature ferromagnetism exists in InN nanostructures and thin films as well as InN-based DMSs systems.However,the origin mechanism and the formation mechanism of ferromagnetism in these materials have not been fully understood.In Ⅲ-V compound semiconductors,the transition element Mn ions exist mostly in the form of Mn2+ valences while it is also possible for them to emerge in Mn3+ valence states under certain conditions.Although Mn2+ and Mn3+ valance states affect the physical properties of the doped semiconductor differently,there lacks in-depth understanding of such different effects resulting from Mn doping in InN. Under the framework of the density functional theory,in this paper we adopt the generalized gradient approximation (GGA+U) plane wave pseudopotential method to calculate the electronic structure,energy and optical properties of undoped InN and InN doped with three different orderly placeholders of Mn2+ or Mn3+ after geometry optimization.The conducted analysis shows that the system exhibits lower total and formation energies,and improved stability after Mn doping.Manganese doping introduces a spin-polarized impurity band near the Fermi level,and as a result the doped material system has obvious spin polarization.Doping with different valences of Mn ions lead to varying effects on the electronic structure and magnetic property of the material system.The analyses of electronic structure and magnetic property show that both the p-d exchange mechanism and the double exchange mechanism play important roles in the magnetic exchange of the doped system,and Mn3+ doping helps to push the Curie temperature above the room temperature.Comparing with the pure InN,the value of the static dielectric function of the doped system increases significantly.The present analysis concludes that the imaginary part of the dielectric function and the absorption spectrum of the doped system presents strong new peaks in the low-energy region due to the electronic transition associated with the spin-polarized impurity band near the Fermi level. Broadly,this work sheds new light on the microscopic mechanism for the magnetic ordering of Ⅲ-nitride based DMSs,and lays a foundation for developing the novel Ⅲ-nitride based DMSs and devices.
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Keywords:
- Mn-doped InN /
- different valences /
- electronic structure /
- optical properties
[1] Dietl T, Ohno H 2014 Rev. Mod. Phys. 86 187
[2] Roul B, Kumar M, Bhat T N, Rajpalke M K, Krupanidhi S B, Kumar N, Sundaresan A 2014 J. Nanosci. Nanotechnol. 4 1
[3] Meng X Q, Chen Z H, Chen Z, Wu F M, Li S S, Li J B, Wu J Q, Wei S H 2013 Appl. Phys. Lett. 103 253102
[4] Ren M, Li M, Zhang C, Yuan M, Li P, Li F, Ji W, Liu X 2015 Physica E 67 1
[5] Caliskan S, Hazar F 2015 Superlattices Microstruct. 84 170
[6] Zhang K C, Li Y F, Liu Y, Zhu Y 2015 J. Alloys Compd. 625 101
[7] Fan S W, Huang X N, Yao K L 2017 J. Appl. Phys. 121 073905
[8] Chang P H, Chen H C, Lin J W, Lai M X, Hung S Y, Lee M J 2016 Thin Solid Films 618 184
[9] Alsaad A, Qattan I A 2014 Physica B 432 77
[10] Chen P P, Makino H, Yao T 2004 Physica E 21 983
[11] Wolos A, Palczewska M, Zajac M, Gosk J, Kaminska M, Twardowski A, Bockowski M, Grzegory I, Porowski S 2004 Phys. Rev. B 69 115210
[12] Graf T, Gjukic M, Hermann M, Brandt M S, Stutzmann M 2003 Phys. Rev. B 67 165215
[13] Graf T, Gjukic M, Hermann M, Brandt M S, Stutzmann M, Grgens L, Philipp J B, Ambacher O 2003 J. Appl. Phys. 93 9697
[14] Dalpian G M, Wei S H 2005 J. Appl. Phys. 98 1019
[15] Stefanowicz W, Sztenkiel D, Faina B, et al. 2010 Phys. Rev. B 81 1601
[16] Zakrzewski T, Boguslawski P 2016 J. Alloys Compd. 664 565
[17] Zubrilov A 2001 Properties of Advanced Semiconductor Materials GaN, AlN, InN, BN, SiC, SiGe (New York:John Wiley Sons, Inc) pp49-66
[18] Alsaad A, Qattan I A 2011 Physica B 406 4233
[19] Kunert G, Dobkowska S, Li T, Reuther H, Kruse C, Figge S, Jakiela R, Bonanni A, Grenzer J, Stefanowicz W, Borany J, Sawicki M, Dietl T, Hommel D 2012 Appl. Phys. Lett. 101 022413
[20] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404
[21] Katayama-Yoshida H, Sato K 2003 J. Phys. Chem. Solids 64 1447
[22] Monemar B, Paskova P P, Kasic A 2005 Superlattices Microsturct. 38 38
[23] Briot O, Maleyre B, Ruffenach S, Gil B, Pinquier C, Demangeot F, Frandon J 2004 J. Cryst. Growth 269 22
[24] Sato K, Bergqvist L, Kudrnovsky J, Dederichs P H, Eriksson O, Turek I, Sanyal B, Bouzerar G, Katayama-Yoshida H, Dinh V A, Fukushima T, Kizaki H, Zeller R 2010 Rev. Mod. Phys. 82 1633
[25] Sato K, Katayama-Yoshida H 2012 J. Non-Cryst. Solids 358 2377
[26] Xu D Q, Li P X, Zhang Y M, Lou Y L, Li Y C 2016 Thin Solid Films 616 573
[27] Gopal P, Spaldin N A 2006 Phys. Rev. B 74 094418
[28] Sun J, Wang H T, He J L, Tian Y J 2005 Phys. Rev. B 71 125132
[29] Sahin S, Ciftci Y O, Colakoglu K, Korozlu N 2012 J. Alloys Compd. 529 1
[30] Graf T, Gjukic M, Brandt M S, Stutzmann M, Ambacher O 2002 Appl. Phys. Lett. 81 5159
[31] Titov A, Biquard X, Halley D, Kuroda S, Bellet-Amalric E, Mariette H, Cibert J, Merad A E, Merad G, Kanoun M B, Kulatov E, Uspenskii Y A 2005 Phys. Rev. B 72 115209
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[1] Dietl T, Ohno H 2014 Rev. Mod. Phys. 86 187
[2] Roul B, Kumar M, Bhat T N, Rajpalke M K, Krupanidhi S B, Kumar N, Sundaresan A 2014 J. Nanosci. Nanotechnol. 4 1
[3] Meng X Q, Chen Z H, Chen Z, Wu F M, Li S S, Li J B, Wu J Q, Wei S H 2013 Appl. Phys. Lett. 103 253102
[4] Ren M, Li M, Zhang C, Yuan M, Li P, Li F, Ji W, Liu X 2015 Physica E 67 1
[5] Caliskan S, Hazar F 2015 Superlattices Microstruct. 84 170
[6] Zhang K C, Li Y F, Liu Y, Zhu Y 2015 J. Alloys Compd. 625 101
[7] Fan S W, Huang X N, Yao K L 2017 J. Appl. Phys. 121 073905
[8] Chang P H, Chen H C, Lin J W, Lai M X, Hung S Y, Lee M J 2016 Thin Solid Films 618 184
[9] Alsaad A, Qattan I A 2014 Physica B 432 77
[10] Chen P P, Makino H, Yao T 2004 Physica E 21 983
[11] Wolos A, Palczewska M, Zajac M, Gosk J, Kaminska M, Twardowski A, Bockowski M, Grzegory I, Porowski S 2004 Phys. Rev. B 69 115210
[12] Graf T, Gjukic M, Hermann M, Brandt M S, Stutzmann M 2003 Phys. Rev. B 67 165215
[13] Graf T, Gjukic M, Hermann M, Brandt M S, Stutzmann M, Grgens L, Philipp J B, Ambacher O 2003 J. Appl. Phys. 93 9697
[14] Dalpian G M, Wei S H 2005 J. Appl. Phys. 98 1019
[15] Stefanowicz W, Sztenkiel D, Faina B, et al. 2010 Phys. Rev. B 81 1601
[16] Zakrzewski T, Boguslawski P 2016 J. Alloys Compd. 664 565
[17] Zubrilov A 2001 Properties of Advanced Semiconductor Materials GaN, AlN, InN, BN, SiC, SiGe (New York:John Wiley Sons, Inc) pp49-66
[18] Alsaad A, Qattan I A 2011 Physica B 406 4233
[19] Kunert G, Dobkowska S, Li T, Reuther H, Kruse C, Figge S, Jakiela R, Bonanni A, Grenzer J, Stefanowicz W, Borany J, Sawicki M, Dietl T, Hommel D 2012 Appl. Phys. Lett. 101 022413
[20] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404
[21] Katayama-Yoshida H, Sato K 2003 J. Phys. Chem. Solids 64 1447
[22] Monemar B, Paskova P P, Kasic A 2005 Superlattices Microsturct. 38 38
[23] Briot O, Maleyre B, Ruffenach S, Gil B, Pinquier C, Demangeot F, Frandon J 2004 J. Cryst. Growth 269 22
[24] Sato K, Bergqvist L, Kudrnovsky J, Dederichs P H, Eriksson O, Turek I, Sanyal B, Bouzerar G, Katayama-Yoshida H, Dinh V A, Fukushima T, Kizaki H, Zeller R 2010 Rev. Mod. Phys. 82 1633
[25] Sato K, Katayama-Yoshida H 2012 J. Non-Cryst. Solids 358 2377
[26] Xu D Q, Li P X, Zhang Y M, Lou Y L, Li Y C 2016 Thin Solid Films 616 573
[27] Gopal P, Spaldin N A 2006 Phys. Rev. B 74 094418
[28] Sun J, Wang H T, He J L, Tian Y J 2005 Phys. Rev. B 71 125132
[29] Sahin S, Ciftci Y O, Colakoglu K, Korozlu N 2012 J. Alloys Compd. 529 1
[30] Graf T, Gjukic M, Brandt M S, Stutzmann M, Ambacher O 2002 Appl. Phys. Lett. 81 5159
[31] Titov A, Biquard X, Halley D, Kuroda S, Bellet-Amalric E, Mariette H, Cibert J, Merad A E, Merad G, Kanoun M B, Kulatov E, Uspenskii Y A 2005 Phys. Rev. B 72 115209
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