Ab initio investigation of the pressure influence on elastic properties of the GaS layered compound

Оруджев, Г. С.; Kasumova, E.K.

doi:10.1134/s1063783414030238

Cited by 5 publications

(12 citation statements)

References 23 publications

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“…The kc/ka ratio for r-BS is about 9 i.e. the largest among all studied A III B VI compounds [24][25][26][27][28][29]. In other words, boron monosulfide has the highest anisotropy of the unit-cell compression in the family of A III B VI layered compounds.…”

Section: A Equation Of State Of R-bsmentioning

confidence: 99%

Boron monosulfide: Equation of state and pressure-induced phase transition

Cherednichenko¹,

Kruglov

Oganov

et al. 2018

Journal of Applied Physics

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Quasi-hydrostatic compression of rhombohedral boron monosulfide (r-BS) has been studied up to 50 GPa at room temperature using diamond-anvil cells and angle-dispersive synchrotron X-ray diffraction. A fit of the experimental P-V data to the Vinet equation of state yields bulk modulus B0 of 42.2(1.4) GPa and its first pressure derivative B0′ of 7.6(2) that are in excellent agreement with our ab initio calculations. Formation of a new high-pressure phase of boron monosulfide (hp-BS) has been observed above 35 GPa. According to ab initio evolutionary crystal structure predictions combined with Rietveld refinement of high-pressure X-ray diffraction data, the structure of hp-BS has trigonal symmetry and belongs to the space group P-3m1. As it follows from electron density of states calculations, the phase transformation is accompanied by an insulator-metal transition.

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Section: A Equation Of State Of R-bsmentioning

confidence: 99%

Boron monosulfide: Equation of state and pressure-induced phase transition

Cherednichenko¹,

Kruglov

Oganov

et al. 2018

Journal of Applied Physics

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“…[16][17][18][19][20][21][22][23] have shown that 2D crystals of Ga 2 X 2 (X=S, Se, and Te) are dynamically stable indirect-band-gap semiconductors with a sombrero dispersion of holes near the valence band maximum (VBM). [16][17][18][19][20][21][22][23] have shown that 2D crystals of Ga 2 X 2 (X=S, Se, and Te) are dynamically stable indirect-band-gap semiconductors with a sombrero dispersion of holes near the valence band maximum (VBM).…”

Section: First-principles Calculationsmentioning

confidence: 99%

“…15 From the theoretical point of view, the structural and electronic properties of GaS layered compounds have been extensively studied using the density functional theory (DFT) method. [16][17][18][19][20][21][22][23] Zólyomi et al 16 showed that 2D crystals of Ga 2 X 2 (X ¼ S, Se and Te) were dynamically stable indirect band gap semiconductors with a sombrero dispersion of holes near the valence band maximum (VBM). Ma et al 17 reported that the band gaps of GaS and GaSe increased from multilayer to single layer structures and could be tuned under mechanical strain, which makes them potential candidates for tunable nanodevices.…”

Section: Introductionmentioning

confidence: 99%

“…Ma et al 17 reported that the band gaps of GaS and GaSe increased from multilayer to single layer structures and could be tuned under mechanical strain, which makes them potential candidates for tunable nanodevices. Orudzhev and Kasumova 18 established that the elastic constants of GaS layered compounds increase monotonically in the pressure range of 0-20 GPa as the pressure increases. Zhou et al 19 demonstrated that GaS nanoribbons can display an intrinsic half-metallic character with ferromagnetic coupling, raising from the Ga-4s, Ga-4p, and S-3p states.…”

Section: Introductionmentioning

confidence: 99%

“…[16][17][18][19][20][21][22][23] have shown that 2D crystals of Ga 2 X 2 (X=S, Se, and Te) are dynamically stable indirect-band-gap semiconductors with a sombrero dispersion of holes near the valence band maximum (VBM).Ma et al 17 have presented that the band gaps of GaS and GaSe increase from multilayer to single layer and can be tuned widely under mechanical strain, which makes them potential candidates for tunable nanodevices. For the monolayer, it is found that the impurity states appear in the band gaps of all defect structures except the interstitial S i .…”

mentioning

confidence: 99%

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Intrinsic defects in gallium sulfide monolayer: a first-principles study

Chen

Huang

2015

RSC Adv.

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KEYWORDS:Intrinsic defects Impurity state Magnetic momentFormation energy First-principles calculationsThe electronic and magnetic properties of native point defects including vacancies V Ga and V S , antisites Ga S and S Ga , and interstitials Ga i and S i in monolayer and bulk GaS have been systemically studied using density functional theory (DFT) method. For the monolayer, it is found that the impurity states appear in the band gaps of all defect structures except the interstitial S i . Furthermore, half-metallic behaviors can be obtained in the presence of V Ga and Ga i . Monolayers with V Ga , Ga S , S Ga , and Ga i obtain total magnetic moment of 1.0 µ B , so does the bulks with V Ga , Ga S , and S Ga , while monolayers with V S and S i and bulk with Ga i are proved to be spin-unpolarized. In addition, n-and p-type GaS monolayers can be obtained in Ga-rich and S-rich conditions, respectively. Moreover, Ga S and S Ga are identified as suitable n-and p-type defects, respectively.Recently two dimensional (2D) materials have attracted a growing interest in their potential exotic transport physics and prospects for technological applications owing to their remarkable electrical, optical, magnetic, and mechanical properties. [1][2][3][4] In this context, monolayer GaS, one kind of III-VI semiconductors, has been extensively studied from the basic properties such as its photovoltaic and photoelectronic aspects to the corresponding industrial applications like solar cells, solid-state batteries, and memory devices. 5-13 Recently GaS and GaSe monolayer fieldeffect transistors (FETs) have been made with n-and p-type conducting features, respectively. 13 A few-layer GaS two-terminal photodetector with a fast and stable response has been also fabricated by Yang et al.. 14 They reported that higher photo-response and external quantum efficiency (EQE) are obtained in ammonia (NH 3 ) than in air or oxygen (O 2 ) due to opposite roles that NH 3 and O 2 have played during the charge transfer between the adsorbed gas molecules and the photodetector. Moreover, the doped few-layer GaS has also been considered as a promising material for the fabrication of near-blue-light emitting devices by controlling the defects and their electronic properties in the preparation progress. 15On the theoretical side, the structural and electronic properties of the GaS layered compound have been extensively studied using DFT by many works. [16][17][18][19][20][21][22][23] have shown that 2D crystals of Ga 2 X 2 (X=S, Se, and Te) are dynamically stable indirect-band-gap semiconductors with a sombrero dispersion of holes near the valence band maximum (VBM).Ma et al. 17 have presented that the band gaps of GaS and GaSe increase from multilayer to single layer and can be tuned widely under mechanical strain, which makes them potential candidates for tunable nanodevices. Orudzhev and Kasumova 18 have established that elastic constants of GaS layered compound in the pressure range of 0-20 GPa increase monotonically as the pressure

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Mechanical characteristics of gallium sulfide crystals measured using micro- and nanoindentation

Borisenko

Bdikin

et al. 2019

Materials Science and Engineering: A

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Ab initio investigation of the pressure influence on elastic properties of the GaS layered compound

Cited by 5 publications

References 23 publications

Boron monosulfide: Equation of state and pressure-induced phase transition

Boron monosulfide: Equation of state and pressure-induced phase transition

Intrinsic defects in gallium sulfide monolayer: a first-principles study

Mechanical characteristics of gallium sulfide crystals measured using micro- and nanoindentation

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