Effect of Surface Dangling Bonds and Molecular Passivation on Doped GaAs Nanowires

We have investigated the effect of surface dangling bonds and molecular passivation on the doping of GaAs nanowires by first-principles calculations. Results show that the positively charged surface dangling bond on Ga atom is the most stable defect for both ultrathin and large size GaAs nanowires. It can form the trap centers of holes and then prefer to capture the holes from p-type doping. Thus it could obviously reduce the efficiency of the p-type doping. We also found that the NO2 molecule is electronegative enough to capture the unpaired electrons of surface dangling bonds, which is an ideal passivation material for the Zn-doped GaAs nanowires.

Modulation of the electronic and magnetic properties of a GaN nanoribbon from dangling bonds

Though GaN nanoribbons （GaNNRs） with H atoms terminating both edges are nonmagnetic semiconductors, the extra dangling bond bands around the Fermi level lead to a transition from semiconducting to metallic, except for the armchair edge GaNNRs （AGaNNRs） with bare N and Ga edges, which are still nonmagnetic semiconductors due to the strong coupling of the dangling bonds of dimeric N and Ga atoms at the same edge. The larger difference in the charge density （pUp_pdown） for edge bare N atoms and decaying for N sub-lattices away from the edge, as well as the smaller difference in the charge density for edge bare Ga atoms and without decaying for Ga sub-lattices away from the edge is consistent with the magnetic moment of a GaNNR with bare N edge being larger than that of a GaNNR with bare Ga edge. The magnetic moment of a zigzag edge GaNNR （ZGaNNR） with bare N （Ga） edge has nearly half the value of the magnetic moment of a AGaNNR with bare N （Ga） edge. Such a relationship also exists in the number of extra dangling bond states appearing around the Fermi level in the band structures. For ZGaNNRs, the magnetic moment of bare N and Ga edges is larger than either bare N edge or bare Ga edge, but smaller than their sum, implying that there exists an interaction between the dangling bonds at both edges of bare N and Ga edges.

Influence of Rinse on Self-Activated Luminescence in ZnS Nanocrystallite

The self-activated (SA) luminescence in ZnS nanoparticles was studied by comparing the UV-light irradiation induced spectral change, Raman spectra, and EPR spectra of the un-rinsed and rinsed samples. The results show that the SA centers prefer to occupy the sites near the surface and that the donor of SA emission may be related to organic functional groups such as -OH, -CH 3, and -COO. The EPR signals are enhanced remarkably in the rinsed nanoparticles comparing with that in the un-rinsed ones. It is believed that organic functional groups physically combine with the surface dangling bonds of ZnS nanoparticles, leading the nonradiative transition channels to decrease, and thus the SA emission to increase.

Covalent electron density analysis and surface energy calculation of gold with the empirical electron surface model

Based on the empirical electron surface model （EESM）,the covalent electron density of dangling bonds （CEDDB） was calculated for various crystal planes of gold,and the surface energy was calculated further.Calculation results show that CEDDB has a great influence on the surface energy of various index surfaces and the anisotropy of the surface.The calculated surface energy is in agreement with experimental and other theoretical values.The calculated surface energy of the close-packed （111） surface has the lowest surface energy,which agrees with the theoretical prediction.Also,it is found that the spatial distribution of covalent bonds has a great influence on the surface energy of various index surfaces.Therefore,CEDDB should be a suitable parameter to describe and quantify the dangling bonds and surface energy of various crystal surfaces.

Density Functional Theory Study for Adsorption of Oxygen and Water Molecules on 6H-SiC(0001) Surface

6H-SiC is an important semiconductor material. The 6H-SiC wafer is always exposed to a high-humidity environment and the effect from the absorbed water molecule and some relative adsorbates is not negligible. Here, the oxygen and water molecules absorbed on the 6H-SiC(0001) surface and the dissociation process were studied with density functional theory. On the 6H-SiC(0001) surface, absorbed O2 is spontaneously dissociated into O*, which is absorbed on a hollow site, and further transforms the 6H-SiC(0001) surface into SiO2. The absorbed H2O is spontaneously broken into OH*and H*, which are both absorbed on the top of the Si atom, and OH* is further reversibly transformed into O* and H*. The H* could saturate the dangling Si bond and change the absorption type of O*, which could stabilize the 6H-SiC(0001) surface and prevent it from transforming into SiO2.

Mechanism and enhancement of photoluminescence from silicon nanocrystals implanted in SiO_2 matrix

Photoluminescence （PL） spectra of Si nanocrystals （NCs） prepared by 130 keV Si ions implantation onto SiO2 matrix were investigated as a function of annealing temperature and implanted ion dose. PL spectra consist of two PL peaks, originated from smaller Si NCs due to quantum confinement effect （QCE） and the interface states located at the surface of larger Si NCs. The evolution of number of dangling bonds （DBs） on Si NCs was also investigated. For bydrogen-passivated samples, a monotonic increase in PL peak intensity with the dose of implanted Si ions up to 3× 10^17 ions/cm^2 is observed. The number of DBs on individual Si NC, the interaction between DBs at the surface of neighbouring Si NCs and their effects on the efficiency of PL are discussed.

Surface energetic and bonding characteristics of tetrahexahedral platinum nanocrystals enclosed by high-index facets

This paper uses a molecular static approach with a many-body potential to investigate the surface energetic and bonding characteristics of tetrahexahedral platinum nanocrystals enclosed by high-index facets such as {210}, {310}, {410}, {520} and {730}. It mainly focuses on the effect of crystal size and surface Miller index on these characteristics. The results show that the surface energy and dangling bond density increase with decreasing diameter of tetrahexahedral nanocrystals and generally show an order of {210} 〉{730}〉 {520} 〉 {310} 〉 {410}. However, this order is not valid at crystal sizes below 7 nm or so. The results of corresponding surfaces are also presented for comparison.

Conductive Properties of Electron Beam Evaporated a-Si_(1-x) Gd_x Films

The properties of temperature dependence of conductivity σ of electron beam evaporated a-Si_(1-x)Gd_x films which was deposited on some substrates of glass and Al-foil at a substrate temperature of approximately 300℃ in a background pressure about 2×10^(-4) Pa with a deposition speed about 0.2 nm/s was analyzed and studied.The forms of Gd^(3+) ions in the films,the dangling bond compensation achieved by Gd^(3+) ions and the impurity states compensation achieved by structural disorder aroused by doping Gd ele- ment into a-Si film could be the key factors in resolving the properties of conduction in a-Si_(1-x)Gd_x films.In the temperature region of 290 K<T<500 K,an analysis of conductivity allows to reveal two conductivity regions:(1)conducting conduction of the carriers excited to conductive band,(2)hopping conduction of the carriers in the impurity band near E_F level thermo-excited.

Relative enhancement of photoluminescence intensity of passivated silicon nanocrystals in a silicon dioxide matrix

Photoluminescence （PL） intensity of passivated silicon nanocrystals （Si NCs） embedded in a SiO2 matrix is com- pared with that of unpassivated Si NCs. We investigate the relative enhancement of PL intensity （IR） as a function of annealing temperature and implanted Si ion dose. The IR increases simultaneously with the annealing temperature. This demonstrates an increase in the number of dangling bonds （DBs） with the degree of Si crystallization varying via the annealing temperature. The increase in IR with implanted Si ion dose is also observed. We believe that the near-field interaction between DBs and neighboring Si NCs is an additional factor that reduces the PL efficiency of unpassivated Si NCs.

(NH_4)_2S treatment of the Si (100) surface and its effects on Al/Si Schottky barrier heights

The effect of Si （100） surface S passivation was investigated. A thick film with a high roughness value was formed on the Si surface treated by （NH4）2S solution, which was attributed to physical adsorption of S atoms. SEM and XPS analyses reveal that Si surface atoms were chemically bonded with S atoms after Si surface treatment in NH4OH and （NH4）2S mixing solution. This induces a more ideal value for the Schottky barrier height compared with a diode treated only by HF solution, indicating that surface states originating from dangling bonds are passivated with S atoms.