Ab-initio studies of electronic and magnetic properties of titanium doped methylammonium lead halides

被引：8
作者：
Moshat, Sudipta [1 ,2 ]
Sanyal, Dirtha [1 ,2 ]
机构：
[1] Variable Energy Cyclotron Ctr, 1-AF, Kolkata 700064, India
[2] Homi Bhabha Natl Inst, Training Sch Complex, Mumbai 400094, Maharashtra, India
来源：
COMPUTATIONAL CONDENSED MATTER | 2021年 / 28卷
关键词：
Magnetic semiconductors; Density functional theory; Organic-inorganic hybrid perovskite; ROOM-TEMPERATURE FERROMAGNETISM; TOTAL-ENERGY CALCULATIONS; MOLECULAR-DYNAMICS; SEMICONDUCTORS; TRANSITION; EXCHANGE; ORIGIN;
D O I：
10.1016/j.cocom.2021.e00570
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Ferromagnetic properties in titanium doped methyl ammonium lead halides (MAPbX(3) , X = I, Cl, Br) have been analyzed using first principles calculations in the framework of density functional theory. Titanium doped at the Pb site of methyl ammonium lead halides shows n-type semiconducting property along with a significant amount of magnetic moment. The total and partial density of state calculations reveals that d orbital of Ti atom is the main source of magnetism and a small contribution comes from the p orbital of Pb and halide ions. The calculated value of low defect formation energy makes it a suitable material for spintmnics applications. Bader charge analysis and band structure calculations have been performed for the pristine and doped systems.
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页数：6
相关论文
共 39 条
[31]   Temperature and frequency dependent dielectric response of C3H7NH3PbI3: A new hybrid perovskite [J].
Sengupta, Payal ;
Sadhukhan, Priyabrata ;
Ray, Apurba ;
Ray, Ruma ;
Bhattacharyya, Satyaranjan ;
Das, Sachindranath .
JOURNAL OF APPLIED PHYSICS, 2020, 127 (20)
[32]   Ferromagnetism above room temperature in bulk and transparent thin films of Mn-doped ZnO [J].
Sharma, P ;
Gupta, A ;
Rao, KV ;
Owens, FJ ;
Sharma, R ;
Ahuja, R ;
Guillen, JMO ;
Johansson, B ;
Gehring, GA .
NATURE MATERIALS, 2003, 2 (10) :673-677
[33]   Defect induced room temperature ferromagnetism in methylammonium lead iodide perovskite [J].
Sil, Sayantan ;
Luitel, Homnath ;
Dhar, Joydeep ;
Chakrabarti, Mahuya ;
Ray, Partha Pratim ;
Bandyopadhyay, Bilwadal ;
Sanyal, Dirtha .
PHYSICS LETTERS A, 2020, 384 (14)
[34]   Ferromagnetism as a universal feature of nanoparticles of the otherwise nonmagnetic oxides [J].
Sundaresan, A. ;
Bhargavi, R. ;
Rangarajan, N. ;
Siddesh, U. ;
Rao, C. N. R. .
PHYSICAL REVIEW B, 2006, 74 (16)
[35]   Enhanced optical absorption via cation doping hybrid lead iodine perovskites [J].
Tang, Zhen-Kun ;
Xu, Zhi-Feng ;
Zhang, Deng-Yu ;
Hu, Shu-Xian ;
Lau, Woon-Ming ;
Liu, Li-Min .
SCIENTIFIC REPORTS, 2017, 7
[36]  
Tian Y., 2016, APPL PHYS LETT, V98
[37]   First-principles calculations for defects and impurities: Applications to III-nitrides [J].
Van de Walle, CG ;
Neugebauer, J .
JOURNAL OF APPLIED PHYSICS, 2004, 95 (08) :3851-3879
[38]   Spin-optoelectronic devices based on hybrid organic-inorganic trihalide perovskites [J].
Wang, Jingying ;
Zhang, Chuang ;
Liu, Haoliang ;
McLaughlin, Ryan ;
Zhai, Yaxin ;
Vardeny, Shai R. ;
Liu, Xiaojie ;
McGill, Stephen ;
Semenov, Dmitry ;
Guo, Hangwen ;
Tsuchikawa, Ryuichi ;
Deshpande, Vikram V. ;
Sun, Dali ;
Vardeny, Z. Valy .
NATURE COMMUNICATIONS, 2019, 10 (1)
[39]   Spintronics: Fundamentals and applications [J].
Zutic, I ;
Fabian, J ;
Das Sarma, S .
REVIEWS OF MODERN PHYSICS, 2004, 76 (02) :323-410
1234