First-principles analysis on V-doped GaN

Yao, Guang-Rui; Fan, Guanghan; Zheng, Shuwen; Ma, Jiahong; Chen, Jun; Zhou, Detao; Li, Shuti; Zhang, Yong; Su, Shichen

doi:10.1016/j.optmat.2012.04.001

Cited by 26 publications

(5 citation statements)

References 47 publications

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“…When C atom is codoped with Mn in ZnS, two holes are created which make the 3d-states partially occupied and as a result, (C, Mn) co-doped ZnS become half metallic. Due to half-metallicity, new peaks in the low energy 0.50-1.64 eV appeared in the imaginary part of the dielectric which is similar to the peak observed in V doped GaN [57]. Thus, the transition of an electron between C-2p state and Mn-3d state within the band gap in (C, Mn) co-doped ZnS cause the peaks at 0.50-1.64 eV.…”

Section: Optical Propertiessupporting

confidence: 56%

Optoelectronic and magnetic properties of Mn-doped and Mn–C co-doped Wurtzite ZnS: a first-principles study

Khan¹,

Shi²,

Yang³

et al. 2019

J. Phys.: Condens. Matter

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In order to meet the requirement of spintronic and optoelectronic, we have systematically investigated the effect of Mn doping and co-doping of Mn with C on the electronic, magnetic and optical properties of wurtzite zinc sulfide (ZnS) using first principle calculations. Our results find that single Mn doping alters the non-magnetic ZnS to a magnetic one and keeps its semiconducting and a semiconductor to half-metal transition is observed for Mn-C co-doping. Furthermore, an antiferromagnetic (AFM) and ferromagnetic (FM) ground states are favorable for Mn-doped and Mn-C co-doped system, respectively. Additionally, the optical properties of our studied configuration have been calculated in terms of real and imaginary parts of the complex dielectric function, absorption coefficient, and reflectivity. The absorption edge shifts slightly toward lower energy and intensity of the main peak become weak for single Mn doping, and a sharp peak at low energy is observed for the Mn-C co-doping. The analysis of optical absorption of Mn ions doped system shows the blue-and red-shifts of the d-d transition in the AFM and FM coupled of Mn ions doped configuration, respectively which is in good agreement with the experimental observations. The improved magnetic and optical properties of Mn-C co-doped ZnS shed light on the future application of such kind of materials in spintronic and optoelectronic devices such as remote sensing and photovoltaics.

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Section: Optical Propertiessupporting

confidence: 56%

Optoelectronic and magnetic properties of Mn-doped and Mn–C co-doped Wurtzite ZnS: a first-principles study

Khan¹,

Shi²,

Yang³

et al. 2019

J. Phys.: Condens. Matter

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“…In the recent years, there are several theoretical reports [11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27] on the prediction of half-metallic ferromagnetism in (Ti, V, Cr, Mn, and Fe)-doped III-V semiconductors in order to estimate the possibility of their use in spintronics applications. The AlP is a wide-band gap semiconductor [28] that belongs to III-V group; it is an important material design of optoelectronic devices for industrial purpose [29].…”

Section: Introductionmentioning

confidence: 99%

First-principle investigation of magnetic and electronic properties of vanadium- and chromium-doped cubic aluminum phosphide

Doumi

Mokaddem

Ishak-Boushaki

et al. 2015

Materials Science in Semiconductor Processing

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“…We obtained for the GaN/V DMH a T c ¼ 1394 K, and for GaN/ Cr DMH a T c ¼ 555 K. There are in the litterature results only for bulk systems. In 2012, three different papers pointed ferromagnetism for bulk GaVN above RT: one of them is an experimental work 22 (which measured T c ¼ 350 K), and the other two are theoretical works, which predicted T c > RT 42 and T c > 350 K. 42 Concerning bulk GaCrN, many experimental measurements have pointed [43][44][45][46][47] a T c lying in the interval 320 K to 460 K. Our results for 2D GaN/V and GaN/ Cr system follow the trend already observed for bulk GaVN 22,42,48 and GaCrN: [43][44][45][46][47]49 above RT T c . Contrasting DMHs approach with the usual DMSs, regarding the same materials, the main difference is that DMHs present a 2D region of extremely high concentration of TM atoms, which, in principle, can favor magnetic ordering, thus leading to higher Curie temperatures, in agreement with our previous results.…”

mentioning

confidence: 99%

Digital magnetic heterostructures based on GaN using GGA-1/2 approach

Santos

Marques

Ferreira

et al. 2012

Applied Physics Letters

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We present ab-initio calculations of seven digital magnetic heterostructures, GaN δ-doped with V, Cr, Mn, Fe, Co, Ni, and Cu, forming two-dimensional systems. Only GaN δ-doped with V or Cr present a ferromagnetic ground state with high Curie temperatures. For both, to better describe the electronic properties, we used the GGA-1/2 approach. The ground state of GaN/Cr resulted in a two dimensional half-metal, with 100% spin polarization. For GaN/V, we obtained an insulating state: integer magnetic moment of 2.0 μB, a minority spin gap of 3.0 eV close to the gap of GaN, but a majority spin gap of 0.34 eV.

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First-principles analysis on V-doped GaN

Cited by 26 publications

References 47 publications

Optoelectronic and magnetic properties of Mn-doped and Mn–C co-doped Wurtzite ZnS: a first-principles study

Optoelectronic and magnetic properties of Mn-doped and Mn–C co-doped Wurtzite ZnS: a first-principles study

First-principle investigation of magnetic and electronic properties of vanadium- and chromium-doped cubic aluminum phosphide

Digital magnetic heterostructures based on GaN using GGA-1/2 approach

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