Center for Molecular Modeling - X.D. Pi

Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2

wim — Wed, 27 Sep 2017 06:56:04 +0000

Z.Y. Ni, X.D. Pi, S. Cottenier, D.R. Yang

Physical Review B

95 (7), 075307

2017

Abstract

Doping silicon nanocrystals (Si NCs) embedded in silicon dioxide (SiO2) with boron (B) and phosphorus (P) is a promising way of tuning the properties of Si NCs. Here we take advantage of density functional theory to investigate the dependence of the structural and electronic properties of Si NCs embedded in SiO2 on the doping of B and P. The locations and energy-level schemes are examined for singularly B-doped or B/P-codoped Si NCs embedded in SiO2 with a perfect or defective Si/SiO2 interface at which a Si dangling bond exists. A dangling bond plays an important role in the doping of Si NCs with B or B/P. The doping behavior of B in Si NCs embedded in SiO2 vastly differs from that of P. The electronic structure of a B/P-codoped Si NC largely depends on the distribution of the dopants in the NC.

Green Open Access

DOI

http://dx.doi.org/10.1103/PhysRevB.95.075307

Private attachment

PhysRevB.95.159905.pdf

PhysRevB.95.075307.pdf

Formation, Structures and Electronic Properties of Silicene Oxides on Ag(111)

wim — Wed, 27 Sep 2017 06:49:40 +0000

M. Ali, Z.Y. Ni, S. Cottenier, Y. Liu, X.D. Pi, D.R. Yang

Journal of Materials Science & Technology

33 (7), 751-757

2017

Abstract

The formation, structural and electronic properties of silicene oxides (SOs) that result from the oxidation of silicene on Ag(111) surface have been investigated in the framework of density functional theory (DFT). It is found that the honeycomb lattice of silicene on the Ag(111) surface changes after the oxidation. SOs are strongly hybridized with the Ag(111) surface so that they possess metallic band structures. Charge accumulation between SOs and the Ag(111) surface indicates strong chemical bonding, which dramatically affects the electronic properties of SOs. When SOs are peeled off the Ag(111) surface, however, they may become semiconductors.

DOI

http://dx.doi.org/10.1016/j.jmst.2016.08.020

Private attachment

1-s2.0-S1005030216301426-main.pdf

Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2 (vol 95, 075307, 2017)

wim — Wed, 27 Sep 2017 06:51:55 +0000

Z.Y. Ni, X.D. Pi, S. Cottenier, D.R. Yang

PHYSICAL REVIEW B

2017

Correction