Binding sites and diffusion barriers of a Ga adatom on the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mtext>GaAs</mml:mtext><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mn>001</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:mrow><mml:mtext>−</mml:mtext><mml:mi>c</mml:mi><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mn>4</mml:mn><mml:mo>×</mml:mo><mml:mn>4</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>surface from first-principles computations

Roehl, J.L.; Kolagatla, A.; Ganguri, V. K. K.; Khare, S. V.; Phaneuf, R. J.

doi:10.1103/physrevb.82.165335

Cited by 28 publications

(16 citation statements)

References 24 publications

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“…1 This is due to their advantageous material properties that can include high electron mobility, narrow direct band gap, and lattice matching with ternary or quaternary III-V compounds. [2][3][4][5][6][7] These properties mean that III-V materials are important for nanoelectronic devices (for example, GaAs or InAs), 2 for lasers (direct band gap materials such as InP), 8 and radiation detectors (indirect band gap materials such as AlAs or AlSb).…”

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confidence: 99%

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Antisites in III-V semiconductors: Density functional theory calculations

Chroneos

Tahini

Schwingenschlögl

et al. 2014

Journal of Applied Physics

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confidence: 99%

“…[5][6][7] For the efficient miniaturization of electronic devices, it is important to understand the defects formed during the growth processes and their interaction with dopants. Antisites in III-V semiconductors are of fundamental and technological importance as they have a key role in diffusion properties.…”

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Antisites in III-V semiconductors: Density functional theory calculations

Chroneos

Tahini

Schwingenschlögl

et al. 2014

Journal of Applied Physics

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“…Compared to Si, III-V semiconductors have advantageous material properties, including high electron mobility and-most importantly-the ability to lattice match with ternary (and/or quaternary) III-V compounds. [69][70][71][72][73][74] III-V materials have applications in nanoelectronic devices, radiation detectors, lasers, and solar cells. 75 GaAs is the archetypal III-V material that has been thoroughly investigated by the community for numerous years.…”

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confidence: 99%

“…75 GaAs is the archetypal III-V material that has been thoroughly investigated by the community for numerous years. [69][70][71][72][73][74][75] Previous studies have determined that Ga diffusion is the dominant self-diffusion mechanism in GaAs. 76 There are several investigations focusing on the diffusion of n-and p-type dopants in GaAs.…”

Section: Introductionmentioning

confidence: 99%

Connecting point defect parameters with bulk properties to describe diffusion in solids

Chroneos

2016

Applied Physics Reviews

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Diffusion is a fundamental process that can have an impact on numerous technological applications, such as nanoelectronics, nuclear materials, fuel cells, and batteries, whereas its understanding is important across scientific fields including materials science and geophysics. In numerous systems, it is difficult to experimentally determine the diffusion properties over a range of temperatures and pressures. This gap can be bridged by the use of thermodynamic models that link point defect parameters to bulk properties, which are more easily accessible. The present review offers a discussion on the applicability of the cBX model, which assumes that the defect Gibbs energy is proportional to the isothermal bulk modulus and the mean volume per atom. This thermodynamic model was first introduced 40 years ago; however, consequent advances in computational modelling and experimental techniques have regenerated the interest of the community in using it to calculate diffusion properties, particularly under extreme conditions. This work examines recent characteristic examples, in which the model has been employed in semiconductor and nuclear materials. Finally, there is a discussion on future directions and systems that will possibly be the focus of studies in the decades to come.

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“…It is therefore advantageous to investigate the diffusion process from a theoretical bottom-up approach where these extraneous effects can be eliminated and the diffusion processes can be investigated independently. Theoretical investigation not only provides results for values of the energetic barriers for diffusion of defects but also gives insights into the physical mechanism of adatom of vacancy migration and electronic bonding characteristics [9][10][11][12]. In addition, recent theoretical work has provided a wealth of information regarding the doping of CdS including the formation energies and ionization levels of native and non-native defects in wurtzite [13] and zinc-blende CdS [14] which considered a range of relevant charge states.…”

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Diffusion in CdS of Cd and S vacancies and Cu, Cd, Cl, S and Te interstitials studied with first-principles computations

Roehl

Liu

Khare

2014

Mater. Res. Express

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We present an ab initio study of the diffusion profiles in CdS of native, Cd and S vacancies, and interstitial adatoms Cd, S, Te, Cu, and Cl. The global minimum and saddle point positions in the bulk unit cell vary for different diffusing species. This results in a significant variation, in the bonding configurations and associated strain energies of different extrema positions along the diffusion paths for various defects. The rate-limiting diffusion barriers range from a low of 0.42 eV for an S interstitial to a high of 2.18 eV for a S vacancy. The ratelimiting barrier is 0.66 eV for Cu and Te interstitials, 0.76 eV for Cl interstitial, 0.87 eV for Cd interstitial and 1.09 eV for the Cd vacancy. The 0.66 eV barrier for a Cu interstitial is in good agreement with experimental values in the range of 0.58-0.96 eV reported in the literature. We report an electronic signature in the projected density of states for the s-and d-states of the Cu interstitial at the saddle point and global minimum energy position. In addition, we have examined the relative charge transfer experienced by the interstitials at the extrema positions through Bader analysis.techniques have allowed CdTe/CdS solar cells to emerge as a leader in the growing market of thin film module production. A number of difficulties have slowed the further improvement of CdTe/CdS thin film technologies. These include the accumulation of Cu, from the back contacts, at the CdTe/CdS interface as well as intrinsic and exotic interstitials originating in CdS and diffusing interstitials from CdTe that cross the interface into the CdS layer affecting the cell performance. The diffusion of Cu into, and its accumulation at, the CdS layer has been the most suspected cause inhibiting long term device stability [3]. All CdS/CdTe cells are exposed to processing temperatures of at least 350°C during CdCl 2 treatment and a chemical reaction between CdTe and CdS can occur, which is the driving force for bulk and grain-boundary interdiffusion of CdTe and CdS [4]. Diffusion of Cd and Te atoms from the CdTe absorption region into CdS can reduce the light transmission capability of the window in the wavelength region of 500-650 nm. The faster process of diffusion of Cd and S atoms into CdTe, in the opposite direction, is more difficult to control, especially for cell structures with ultrathin CdS films [4]. The effect of Cl in CdS is also well known. Secondary ion mass spectrometry measurements suggest that the high Cl concentration in CdS films yields better solar cell efficiency [5]. Thus, it is well known that semiconductor properties, and hence overall cell efficiencies, are affected by the presence of defects in these layers [6,7]. To be able to control the defect concentration and mobility of defects in CdS requires understanding of their migration pathways by diffusion in CdS and the structural and electronic properties of these defects. Revealing these bulk diffusion pathways directly is challenging by current experimental techniques alone. These results can be of benef...

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Binding sites and diffusion barriers of a Ga adatom on theGaAs(001)−c(4×4)surface from first-principles computations

Cited by 28 publications

References 24 publications

Antisites in III-V semiconductors: Density functional theory calculations

Antisites in III-V semiconductors: Density functional theory calculations

Connecting point defect parameters with bulk properties to describe diffusion in solids

Diffusion in CdS of Cd and S vacancies and Cu, Cd, Cl, S and Te interstitials studied with first-principles computations

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