Unveiling the influence of interfacial bonding and dynamics on solid/liquid interfacial structures: An 
<i>ab initio</i>
 molecular dynamics study of (0001) sapphire-liquid Al interfaces

Ma, Sida; Yan, Rui; Zong, Nanfu; Davidchack, Ruslan L.; Jing, Tao; Dong, Hongbiao

doi:10.1103/physrevmaterials.4.023401

Cited by 14 publications

(10 citation statements)

References 83 publications

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“…Note that the chemistry-specific interfacial structure and energetics at the solid/liquid interface will affect the way recrystallization proceeds, requiring future study. 32,33 4.3. Future Steps for Industrial Doping with LPE.…”

Section: Resultsmentioning

confidence: 99%

Toward Exotic Silicon Doping with a Low Thermal Budget and Flexible Profile Control by Liquid-Phase Epitaxy

Gastrow

Rastogi

Magaña

et al. 2021

ACS Appl. Mater. Interfaces

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We investigate semiconductor p–n junction formation by liquid-phase epitaxy (LPE) using metallic pastes incorporating traditional and nontraditional dopants. The LPE technique enables us to control the shape of doping profiles with a low thermal budget through the choice of solvent, total amount of solvent deposited, and process temperature. We focus here on the Al–B, Zn–P, and Sn–Ga chemistries to dope silicon regions using the chemicophysical properties of a low-eutectic-temperature metallic solvent acting as a matrix for the dissolution of a high concentration of a dopant. Additionally, we developed a capping method enabling doping across a large surface area wafer with a tunable thickness well below 1 μm without film dewetting. In good agreement with thermodynamic simulation of the LPE process, we demonstrate B- and Al-doped regions with a sheet resistance ranging from less than 10 to 300 Ω/sq between 650 and 800 °C, which is significantly lower than the typical temperatures of gas-phase doping processes. Comprehensive electrical simulations suggest that LPE p–n junctions with a low carrier recombination activity can be fabricated via the reduction of surface doping concentration and improved surface recombination velocity. Our investigation of exotic LPE chemistries suggests that emitter saturation currents below 50 fA/cm2 could be achieved at doping concentrations relevant to solar cells.

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Section: Resultsmentioning

confidence: 99%

Toward Exotic Silicon Doping with a Low Thermal Budget and Flexible Profile Control by Liquid-Phase Epitaxy

Gastrow

Rastogi

Magaña

et al. 2021

ACS Appl. Mater. Interfaces

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“…However, due to the interference of the oxide film on the Al liquid surface, which is extremely difficult to remove, the wetting behavior is still insufficient. For example, there is a lot of controversy in the report on the change of wetting angle with temperature [1][2][3][4][5][6][7][8][9]. Some studies [5][6][7] believe that the freshly melted Al liquid cannot directly wet Al 2 O 3 , and the wetting angle is 110 • -150 • .…”

Section: Introductionmentioning

confidence: 99%

The Effect of Temperature and Sputtered Particles on the Wettability of Al/Al2O3

Shang

et al. 2021

Materials

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Two kinds of Al2O3 ceramic samples with and without Al film deposited were designed respectively. The influences of temperature and high kinetic energy sputtering particles on the wettability and interface strength of Al/Al2O3 were studied by comparing the wetting behavior of molten aluminum on two samples. The results show that molten aluminum does not wet the Al2O3 sample without Al film deposited at 700 °C, the contact angle is 165°, and the interfacial shear strength is 28 MPa. With the increase of temperature, the contact angle decreases continuously, and the interface shear strength gradually increases. The fracture of the brazed joint is transferred from the interface to the brazing seam. In comparison, the sample deposited with Al film is wetted by molten aluminum at 700 °C, and the contact angle is only 12°. The interface shear strength is about 120 MPa and is less affected by temperature. The shear fracture of the joint occurs in the brazed seam of Al metal. Therefore, the high energy generated by either the temperature increase or the particle sputtering enable the Al atoms to overcome the energy barrier to form Al–O bonds with the O atoms on the Al2O3 ceramic surface, thereby improving the wettability of Al/Al2O3.

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“…b std distributions P(b std ) of the four interfaces are depicted in Figure 4(c) where b std indicates the mean of b std . Our previous study has demonstrated that a large b std is an impediment to the PNL formation, [14] from which it can be deduced that a larger b std would lead to a smaller q max . Such a deduction is A two-regime feature of the hq max i À hD w i=hb std i relationship is observed.…”

mentioning

confidence: 99%

“…[10] It is worth noting that f is not the only intrinsic factor influencing the structural feature of the PNLs. Chemical interaction [12,13] and dynamics [14] have also been found to prominently alter the structural feature of a solid/liquid interface. However, it still remains elusive how the effect of f can be coupled with the other factors, or in other words, whether there exists another intrinsic property that plays an as important role as f in determining the PNL structure as well as the subsequent nucleation feature.…”

mentioning

confidence: 99%

“…To resolve the above issue, the interfaces of liquid Al with a series of commonly used NS including Ti-terminated (111) TiC, Ti-terminated (0001) TiB 2 , Al-terminated (0001) AlB 2 , Mg-terminated (111) MgO, (112) Al 3 Ti, and (0001) sapphire (a-Al 2 O 3 ) [14] have been comprehensively studied with the aim of establishing a general method to effectively predict the structural feature of the PNLs. Ab initio molecular dynamics (AIMD) simulations were conducted using the Vienna Ab-initio Simulation Package, VASP [15] to model these solid/liquid interfaces.…”

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confidence: 99%

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Effect of Chemical Potential and Atomic-Scale Vibration of Nucleant Surface on Liquid Layering and Heterogeneous Nucleation

Dong

Zong

et al. 2021

Metall Mater Trans A

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This study reveals the key role of chemical potential and atomic-scale vibration of the nucleant surface in dictating pre-nucleation liquid-layering and heterogenous nucleation. The effect of potential-well depth Dw and vibration strength $$\overline{\beta }_{{{\text{std}}}}$$ β ¯ std of the nucleant surface on the layering and nucleation was examined. We found that nucleants with larger Dw and smaller $$\overline{\beta }_{{{\text{std}}}}$$ β ¯ std induce more ordered pre-nucleation layers to enhance nucleation, and proposed that Dw and $$\overline{\beta }_{{{\text{std}}}}$$ β ¯ std shall be considered when searching for effective nucleants.

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Unveiling the influence of interfacial bonding and dynamics on solid/liquid interfacial structures: An ab initio molecular dynamics study of (0001) sapphire-liquid Al interfaces

Cited by 14 publications

References 83 publications

Toward Exotic Silicon Doping with a Low Thermal Budget and Flexible Profile Control by Liquid-Phase Epitaxy

Toward Exotic Silicon Doping with a Low Thermal Budget and Flexible Profile Control by Liquid-Phase Epitaxy

The Effect of Temperature and Sputtered Particles on the Wettability of Al/Al2O3

Effect of Chemical Potential and Atomic-Scale Vibration of Nucleant Surface on Liquid Layering and Heterogeneous Nucleation

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