Date of Award


Document Type


Degree Name

Doctor of Philosophy in Physics (PhD)

College, School or Department Name

Department of Physics


Ranjit Pati


Understanding the electronic structure and the transport properties of nanoscale materials are pivotal for designing future nano-scale electronic devices. Nanoscale materials could be individual or groups of molecules, nanotubes, semiconducting quantum dots, and biomolecules. Among these several alternatives, organic molecules are very promising and the field of molecular electronics has progressed significantly over the past few decades. Despite these progresses, it has not yet been possible to achieve atomic level control at the metal-molecule interface during a conductance measurement, which hinders the progress in this field. The lack of atomic level information of the interface also makes it much harder for theorist to interpret the experimental results. To identify the junction configuration that possibly exists during the experimental measurement of conductance in molecular junction, we created an ensemble of Ruthanium-bis(terpyridine) molecular devices, and studied the transport behavior in these molecular junctions. This helps us identifying the junction geometry that yields the experimentally measured current-voltage characteristics.

Today’s electronic devices mostly ignore the spin effect of an electron. The inclusion of spin effect of an electron on solid-state transistor allows us to build more efficient electronic devices; this also alleviates the problem of huge heat dissipation in the nanoscale electronic devices. Different materials have been utilized to build three terminals spin transistor since its inception in 1950. In search of suitable candidates for the molecular spin transistor, we have recently designed a spin-valve transistor based on an organometallic molecule; a large amplification (320 %) in tunnel magneto-resistance (TMR) is found to occur at an experimentally accessible gate field. This suggests that the organic molecules can be utilized for making the next generation three terminal spintronic devices. Similarly, we have designed a spin transistor based on boron nitride nanotube (BNNT) quantum dot. The TMR and exchange energy in BNNT based spin transistor are found to switch sign with the increase of the gate field.

The direct application of BNNT in electronic devices in several instances is hindered due to its large band gap. However, the functionalization of BNNT with different foreign species allows us to tune the band gap of BNNT. Fluorine functionalization in BNNT increases its conductance by more than 2 orders, as well as it induces strong magnetism in BNNT. The fluorine functionalization in BNNT thus has opened up the possibility of using the BNNT in future electronics and spintronics. Our study shows that a long range ferromagnetic spin ordering exists in the fluorinated BNNT even at a temperature much above the room temperature. Our spin polarized transport study further shows that the fluorine functionalization in BNNT not only enhances its conductance by more than two orders but also makes it a perfect spin filter with efficiency more than 99%. Our transport study is based upon an orbital dependent density functional theory and a single particle Green’s function approach.