Tunable electronic structures of <i>p</i>-type Mg doping in AlN nanosheet

Peng, Yuting; Xia, Congxin; Zhang, Heng; Wang, Tianxing; Wei, Shuyi; Jia, Yu

doi:10.1063/1.4891238

Cited by 35 publications

(23 citation statements)

References 53 publications

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“…However, while in a 3D system the jellium is contained within bulk, in a 2D system it extends into vacuum and, as a consequence, the Coulomb energy of the system diverges as ∞. A number of studies for 2D charged defects have been based on such an approach, reporting widely-spread results with arbitrarily chosen [9,10,[13][14][15][16]. For almost two decades [20], this problem has remained unresolved, despite the importance of studying charged surface defects and catalysis involving charged species at surfaces.…”

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confidence: 99%

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Determination of Formation and Ionization Energies of Charged Defects in Two-Dimensional Materials

et al. 2015

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confidence: 99%

“…This has prompted an intense study of defect properties in 2D materials including a number of firstprinciples calculations, for example, for monolayer BN [9,10], MoS 2 [11,12], GaN [13], AlN [14], GaS/GaSe [15], and SnS 2 [16].…”

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confidence: 99%

Determination of Formation and Ionization Energies of Charged Defects in Two-Dimensional Materials

et al. 2015

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“…Li et al [38] investigated the structural, electronic, and magnetic properties of AlN nanosheets by means of first-principles calculations. Peng et al [39] have theoretically pointed out that the transition energy levels reduce monotonously with the increase in Mg doping concentration in AlN nanosheets. Several theoretical works have related to the 1D AlN nanostructures by considering the geometry and electronic structures of AlN nanotubes or nanoribbons [38,[40][41][42], the piezoelectric properties [43] and the surface effects of AlNNWs [44,45], the electronic structures of the coaxial nanocables of Al-NNW core and carbon/BN nanotube shell [46], the hydrogen storage property of AlNNWs [47,48], and the structural and electronic properties of GaN-AlN nanotubes and nanowires [49,50].…”

Section: Introductionmentioning

confidence: 98%

“…Using first-principles calculations, Sandhya et al have found that both the polar and non-polar surfaces of Mg doped AlN are magnetic [37]. Some works have focused on two dimensional AlN [38,39]. Li et al [38] investigated the structural, electronic, and magnetic properties of AlN nanosheets by means of first-principles calculations.…”

Section: Introductionmentioning

confidence: 99%

Mg doping and native N vacancy effect on electronic and transport properties of AlN nanowires

Qin

Shang

Wang

et al. 2015

Sci. China Technol. Sci.

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The effects of Mg doping (Mg Al ) and native N vacancy (V N ) on the electronic structures and transport properties of AlN nanowire (AlNNW) were theoretically investigated by using density functional theory. Either the Mg Al defect or the V N defect prefers to be formed on the AlNNW surfaces. Both Mg Al and V N defects could increase the conductivity owing to introducing a defect band inside the band gap of AlN and split the AlN band gap into two subgaps. The defect concentration has little influence on the magnitude of the subgaps. The Mg Al serves as a shallow acceptor rendering the nanowire a p-type conductor. The V N introduces a deep donor state enabling the nanowire an n-type conductor. The Mg Al systems exhibit higher conductivity than the V N ones owing to the narrow subgaps of Mg Al systems. The conductivity is roughly proportional to the defect concentration in the Mg Al and V N defect systems. When the Mg Al and V N coexist, the hole state of the Mg Al defect and the electron state of the V N defect will compensate each other and their coupling state appears just above the valence-band maximum leading to a little decrease of the band gap compared with the pure AlNNW, which is unfavorable for the enhancing of the conductivity.N vacancy, Mg doping, electronic property, transport property, AlN nanowire Citation:Qin M, Shang Y, Zhang G L. Mg doping and native N vacancy effect on electronic and transport properties of AlN nanowires.

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“…Their work showed that a perfect h‐AlN sheet was only 6% less stable than bulk wurtzite AlN from the perspective of cohesive energy. As we well known, the properties of these nanosystems can sometimes be precisely regulated or even tailored by modifying the structures or chemical compositions, transition metal‐ (TM) doped and p‐type magnesium‐doped AlN nanosheets are investigated by means of first‐principle calculations . The calculations indicate that some TM atoms doped AlN nanosheets with half‐metal characters seem to be nice candidates for spintronic devices, while the stoichiometric AlN nanosheet is nonmagnetic.…”

Section: Introductionmentioning

confidence: 99%

Magnetic properties in AlN nanosheet doped with alkali metals: A first-principles study

Xiao¹,

Wang²,

Rong³

et al. 2016

Phys. Status Solidi B

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The structural, electronic, and magnetic properties of the twodimensional (2D) AlN nanosheet doped with nonmagnetic (NM) atoms X(¼Li, Na, and K) are investigated by first principle calculations. We find that the X atoms lie out of the 2D AlN nanosheet, while the structures are metastable when the dopants are situated in the plane of the nanosheets. The total magnetic moments induced by doping are 2.0m B per supercell which mainly originated from the spin-polarized holes localized on the three N atoms surrounding the dopant for all the doped AlN nanosheets. The substitution results in deep p-type acceptor levels which consist of the unoccupied N-2p orbitals. Magnetic coupling calculations demonstrate that FM states are energetically favorable when two X atoms are far away from each other while anti-ferromagnetic states are energetically favorable when two X atoms adjoin in the crystal lattice. Remarkably, calculations show that K-doped AlN nanosheet has room temperature ferromagnetism within fairly low concentration (of 5.56% doping). (2D) honeycomb network of carbon atoms, draws much attention because of its unique properties such as high electron mobility even at room temperature (RT) and anomalous quantum Hall effect [5]. Inspired by graphene, many other graphene-like 2D analogous nanostructures such as silicene [6][7][8]10], MoS 2 [11][12][13][14], hafnene [15,16], phosphorene [17,18], and lots of III-V compounds were also attracted intensive attentions due to their promising potentials for future nanoelectronics and spintronics applications. In the III-V compounds family, AlNbased nanostructures have been attracting increasing attention experimentally and theoretically. As a wide direct bandgap (6.2 eV at RT) [19] semiconductor with extraordinary physical properties such as small thermal expansion

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Tunable electronic structures of p-type Mg doping in AlN nanosheet

Cited by 35 publications

References 53 publications

Determination of Formation and Ionization Energies of Charged Defects in Two-Dimensional Materials

Determination of Formation and Ionization Energies of Charged Defects in Two-Dimensional Materials

Mg doping and native N vacancy effect on electronic and transport properties of AlN nanowires

Magnetic properties in AlN nanosheet doped with alkali metals: A first-principles study

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