Gap tuning and effective electron correlation energy in amorphous silicon: A first principles density functional theory-based molecular dynamics study

Tabatabaei, Maryam; Shodja, H.M.; Esfarjani, Keivan

doi:10.1016/j.commatsci.2015.02.014

Cited by 2 publications

(1 citation statement)

References 69 publications

(118 reference statements)

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“…Cambridge Serial Total Energy Package (CASTEP), based on the density functional theory (DFT) [13], is used in the calculations. The exchange and correlation interactions [14] are treated through generalized gradient approximation (GGA) [14,15] with the Perdew-Burke-Ernzerhof (PBE) functional.…”

Section: Calculation Methods and Experimental Proceduresmentioning

confidence: 99%

A density functional theory research on Cs–O activation process of GaAlAs photocathodes

2016

J Mater Sci

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Using plane-wave ultrasoft pseudopotential based on first-principles, the Cs-O activation process of GaAlAs photocathodes is investigated. In the Cs-O alternate activation process, Cs-O unit is inclined to form the Cs-outer structure. After the adsorption of O atom, the additional O atoms weaken the dipole between Cs atoms and b 2 (2 9 4) surface and introduce additional dipole between Cs and O. Dual-dipole model is used to express the variation tendency of dipole moment and work function. During activation process, electrons of Cs atoms offset to the surface, the additional electrons at the surface cause n-type surface state, and result in downwards band bending; at the same time, the vacuum level is gradually lowered, forming two potential barriers. An experiment is performed and the photocurrent curve is well consistent with the calculation results. After Zn doping, the work function near Zn atoms is lower than surrounding, causing the scale-like effect.

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Section: Calculation Methods and Experimental Proceduresmentioning

confidence: 99%

A density functional theory research on Cs–O activation process of GaAlAs photocathodes

2016

J Mater Sci

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Concentration dependent structural, thermal and luminescence properties in Er3+/Tm3+ doped tellurite glasses

Zhu

Shen

et al. 2019

Journal of Non-Crystalline Solids

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Gap tuning and effective electron correlation energy in amorphous silicon: A first principles density functional theory-based molecular dynamics study

Cited by 2 publications

References 69 publications

A density functional theory research on Cs–O activation process of GaAlAs photocathodes

A density functional theory research on Cs–O activation process of GaAlAs photocathodes

Concentration dependent structural, thermal and luminescence properties in Er3+/Tm3+ doped tellurite glasses

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