Hydrogenation Induced Carrier Mobility Polarity Reversal in Monolayer AlN

Tong, Lijia; He, Junjie; Chen, Zheng; Wang, Bin; Zong, Hongxiang; Ackland, Graeme

doi:10.1002/pssr.201700260

Cited by 9 publications

(5 citation statements)

References 36 publications

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“…The calculated elastic constants of these sheets are shown in in Table 2. The results of the AlN and HAlNH sheets agree well with those reported in Tong et al [16] The mechanically stable criteria for 2D materials are: C 66 > 0 and C 11 C 22 ÀC 12 2 > 0. For hexagonal sheets, their elastic constants meet the equations:…”

Section: Vibrational and Elastic Propertiessupporting

confidence: 90%

“…[ 15 ] The results imply that FAlN is boat‐like and it has a desirable piezoelectric performance for applications in nanosized energy harvesting devices. Tong et al [ 16 ] calculated the intrinsic carrier mobility of h‐mAlN and its hydrogenated derivatives. Partly hydrogenated and partly fluorinated h‐mAlN (FAlNH) was predicted to be a direct bandgap semiconductor with a gap of 3.08 eV.…”

Section: Introductionmentioning

confidence: 99%

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Electronic, Vibrational, Elastic, and Piezoelectric Properties of H‐, F‐Functionalized AlN Sheets

Yin

Cui

et al. 2021

Physica Status Solidi (b)

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Hexagonal monolayer AlN (h-mAlN) is an indirect wide-gap semiconductor and is attractive for use in optoelectronic devices. Herein, first-principles calculations are performed to study the electronic, vibrational, elastic, and piezoelectric properties of H and F-functionalized AlN sheets. The results indicate that the H-/ F-functionalized (FAlNH) and fully H-functionalized (HAlNH) sheets are thermodynamically and dynamically stable. FAlNH is a direct bandgap material while HAlNH is still an indirect one. The F(H) atoms in F(H)AlNH bonded with Al act as electron acceptors whereas the H atoms bonded with N are electron donors. Some vibrational modes of these two functionalized systems differ significantly although their structures are similar. Functionalization with the H and F atoms reduces the elastic constants considerably and alters the mechanical performances of both systems. The in-plane piezoelectric constants of the FAlNH (HAlNH) sheet increase (decrease) surprisingly to about three times (one-third) that of h-mAlN. However, the work functions of both systems are enhanced notably. The study provides useful information for modulating the intrinsic properties of h-mAlN for possible applications.

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Section: Vibrational and Elastic Propertiessupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Electronic, Vibrational, Elastic, and Piezoelectric Properties of H‐, F‐Functionalized AlN Sheets

Yin

Cui

et al. 2021

Physica Status Solidi (b)

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“…The reason for this phenomenon of high hole carrier mobility is that the VBM of AlN is mainly composed of N-pz orbitals. 58,59 The m e is greater than the m h for MoO 2 (232.35 cm 2 V À1 S À1 and 158.47 cm 2 V À1 S À1 ), while this phenomenon also appeared in the WO 2 (314.22 cm 2 V À1 S À1 and 177.43 cm 2 V À1 S À1 ) monolayer. From Table 3, we found that the effective mass of AlN/ MoO 2 and AlN/WO 2 heterojunctions is 0:525 m Ã e 1:81 m Ã h and 4:299 m Ã e À1:618 m Ã h , respectively.…”

Section: Carrier Mobilitymentioning

confidence: 92%

Two-dimensional AlN/TMO van der Waals heterojunction as a promising photocatalyst for water splitting driven by visible light

Tao,

Xu,

et al. 2023

Phys. Chem. Chem. Phys.

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“…The optimization and subsequent property calculations were carried out using density functional theory (DFT) within the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functionals [35][36][37][38] as implemented in the Vienna Ab-initio Simulation Package (VASP) code. [39][40][41] The all-electrons projector-augmented wave (PAW) method [42][43][44] was adopted with 3s 2 3p 2 and 1s 1 treated as valence electrons for Si and H, respectively. The planewave energy cutoff of 400 eV was used and the Brillouin zone sampling meshes were set to be dense enough to ensure that all the enthalpy calculations are well converged to better than 1 meV atom À1 (the k-point grid for each structure is shown in Supporting Information).…”

Section: Computational Methods and Detailsmentioning

confidence: 99%

Structure, Stability, and Electronic Properties of Hydrogenated Monolayer 2D Silicon Allotropes by First‐Principles Calculation

Zhang

Luo

Tang

et al. 2022

Physica Status Solidi (b)

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Since the theoretical conceptualization of graphene and the experimental separation of single and multiple graphene layers, [1,2] 2D materials have been extensively studied due to their intriguing properties and promising applications. [3][4][5][6][7] Silicene, a representative 2D silicon allotrope, has been demonstrated to be stable and experimentally synthesized on Ag (111) substrates. [8][9][10][11][12][13] The bandgap of pristine silicene was very tiny (1.55 meV) and susceptibly influenced by the interactions with the substrate, which all prevented its practical application as a semiconductor device. [14][15][16][17][18] To eliminate the serious influence of the substrate on the structural stability and electronic properties of layer silicon nanostructure, a series of 2D silicon allotropes, such as honeycomb dumbbell silicene (HDS), [19][20][21] large honeycomb dumbbell silicene (LHDS), [22][23][24] hybrid octagonal tiling pattern and dumbbell-like units (OTDS), [25] and trigonal dumbbell silicene (TDS), [26][27][28] have been proposed to achieve the stability of monolayer structure. It can be found that, to form the stable sp 3 hybridization configuration, all these studies were performed on the basis of the dumbbelllike unit. In addition, it has been demonstrated that the group-IV graphene-like structures completely covered by hydrogen or halogen atoms can form an sp 3 hybridization structure with fourfold-coordinated atoms. [29,30] These structures containing hydrogen or halogen atoms were energetically accessible and should be readily synthesized through the hydrogenation or halogenation processes. Clearly, it should be feasible to generate novel monolayer 2D silicon allotropes with stable sp 3 configurations in hydrogen concentration environments.In this work, we perform the prediction of silicon allotropes containing hydrogen using a systematic ab-initio global structural optimization method under hydrogen concentration conditions, then the monolayer 2D silicon allotropes were picked out and further finely optimized. In particular, we successfully predicted the monolayer 2D silicon allotropes with stable sp 3 hybridization configuration under the ambient conditions of hydrogen concentration and the possible synthesis route for these allotropes was analyzed by comparing their formation energy relative to the corresponding hydrogen-free structures and the hydrogen-free structures on Ag(111) substrate. Furthermore, we investigated the electronic properties of these monolayer 2D silicon allotropes after verifying their dynamic and

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Hydrogenation Induced Carrier Mobility Polarity Reversal in Monolayer AlN

Cited by 9 publications

References 36 publications

Electronic, Vibrational, Elastic, and Piezoelectric Properties of H‐, F‐Functionalized AlN Sheets

Electronic, Vibrational, Elastic, and Piezoelectric Properties of H‐, F‐Functionalized AlN Sheets

Two-dimensional AlN/TMO van der Waals heterojunction as a promising photocatalyst for water splitting driven by visible light

Structure, Stability, and Electronic Properties of Hydrogenated Monolayer 2D Silicon Allotropes by First‐Principles Calculation

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