arXiv subjects

Jianqing Qi

Publications and source records attributed to Jianqing Qi.

4 recordsLinked to original sources

arXiv2017

Photo absorption enhancement in strained silicon nanowires: An atomistic study

The absorption spectra of silicon nanowires (SiNW) are calculated using semi-empirical $sp^{3}d^{5}s^{*}$ tight binding (TB) and Density Functional Theory (DFT) methods. The role of diameter, wave function symmetry, strain and crystallographic direction in determining the absorption are discussed. We find that compressive strain can change the band edge absorption by more than one order of magnitude due to change in wave function symmetry. In addition, photon polarization with respect to the nanowire axis significantly alters the band edge absorption. Overall, the band edge absorption of [110] and [100] silicon nanowires can differ by as much as three orders of magnitude. We find that compared to bulk Silicon, a strained Silicon nanowire array can absorb infrared photons (1.1 eV) approximately one hundred times better. Finally, we compare a fully numerical and a computationally efficient semi-analytical method, and find that they both yield satisfactory values of the band edge absorption.

cond-mat.mes-hall↗

arXiv2017

The Role of Cytosine Methylation on Charge Transport through a DNA Strand

Cytosine methylation has been found to play a crucial role in various biological processes, including a number of human diseases. The detection of this small modification remains challenging. In this work, we computationally explore the possibility of detecting methylated DNA strands through direct electrical conductance measurements. Using density functional theory and the Landauer-Buttiker method, we study the electronic properties and charge transport through an eight base-pair methylated DNA strand and its native counterpart. We first analyze the effect of cytosine methylation on the tight-binding parameters of two DNA strands and then model the transmission of the electrons and conductance through the strands both with and without decoherence. We find that the main difference of the tight-binding parameters between the native DNA and the methylated DNA lies in the on-site energies of (methylated) cytosine bases. The intra- and inter- strand hopping integrals between two nearest neighboring guanine base and (methylated) cytosine base also change with the addition of the methyl groups. Our calculations show that in the phase-coherent limit, the transmission of the methylated strand is close to the native strand when the energy is nearby the highest occupied molecular orbital level and larger than the native strand by 5 times in the bandgap. The trend in transmission also holds in the presence of the decoherence with the same rate. The lower conductance for the methylated strand in the experiment is suggested to be caused by the more stable structure due to the introduction of the methyl groups. We also study the role of the exchangecorrelation functional and the effect of contact coupling by choosing coupling strengths ranging from weak to strong coupling limit.

physics.bio-ph↗

arXiv2013

Unified model for conductance through DNA with the Landauer-Buttiker formalism

In this work, we model the zero-bias conductance for the four different DNA strands that were used in conductance measurement experiment [A. K. Mahapatro, K. J. Jeong, G. U. Lee, and D. B. Janes, Nanotechnology 18, 195202 (2007)]. Our approach consists of three elements: (i) ab initio calculations of DNA, (ii) Green's function approach for transport calculations, and (iii) the use of two parameters to determine the decoherence rates. We first study the role of the backbone. We find that the backbone can alter the coherent transmission significantly at some energy points by interacting with the bases, though the overall shape of the transmission stays similar for the two cases. More importantly, we find that the coherent electrical conductance is tremendously smaller than what the experiments measure. We consider DNA strands under a variety of different experimental conditions and show that even in the most ideal cases, the calculated coherent conductance is much smaller than the experimental conductance. To understand the reasons for this, we carefully look at the effect of decoherence. By including decoherence, we show that our model can rationalize the measured conductance of the four strands, both qualitatively and quantitatively. We find that the effect of decoherence on G:C base pairs is crucial in getting agreement with the experiments. However, the decoherence on G:C base pairs alone does not explain the experimental conductance in strands containing a number of A:T base pairs. Including decoherence on A:T base pairs is also essential. By fitting the experimental trends and magnitudes in the conductance of the four different DNA molecules, we estimate for the first time that the deocherence rate is 6 meV for G:C and 1.5 meV for A:T base pairs.

physics.bio-ph↗

arXiv2009

Antiferromagnetism of Repulsively Interacting Fermions in a harmonic trap

We propose a Real-Space Gutzwiller variational approach and apply it to a system of repulsively interacting ultracold fermions with spin 1/2 trapped in an optical lattice with a harmonic confinement. Using the Real-Space Gutzwiller variational approach, we find that in system with balanced spin-mixtures on a square lattice, antiferromagnetism either appears in a checkerboard pattern or forms a ring and antiferromagnetic order is stable in the regions where the particle density is close to one, which is consistent with the recent results obtained by the Real-Space Dynamical Mean-field Theory approach. We also investigate the imbalanced case and find that antiferromagnetic order is suppressed there.

cond-mat.str-el↗