ASM 2019

Talk (C7)


First principles simulation of two-dimensional molecular films for electronic applications

 

Vivek K. Yadav1

 

1Department of Chemical Engineering, IIT Kanpur, Kanpur, UP India 208016 viveky[at]iitk.ac.in; vivekchem[at]gmail.com

 

Abstract

Development of economical and efficient electrocatalyst device is essential for clean energy production. The molecular organization leading to two-dimensional (2D) materials on substrates offers an attractive route for many applications including electronic, magnetic, and photonic applications. The chemical and electronic structural properties can be productively tuned by introducing the defects in the electrocatalyst. However, fundamental understanding of modulation of the functional group of the molecules leading to a desired structure having suitable properties is still lacking. We performed the first-principles simulations to the investigation of two-dimensional van der Waals (vdW) heterostructures that are of considerable interest for next-generation nanoelectronics due to their unique interlayer coupling, as well as electrical and optical properties [1].

In another work, we reported the analysis of thermal stability, phonon frequency and thermal conductivity over a wide range of temperature and several other electronic properties such as adsorption, bandgap engineering in hexagonal borocarbonitrides (BCN), which display excellent catalytic activity for water splitting [2]. Besides the promising role of BCN in water splitting, our results show that in contrast to graphene and boron nitride monolayers, the out-of-plane phonons in BCN monolayer induce asymmetry in the phonon density of states at all temperatures [3]. Also, phonon results show the possibility of expanding the use of BCN in thermal management applications and thermoelectrics. Furthermore, our ab initio calculation shows that merely switching the position of chemically doped B and N in BCN significantly influences the bandgap, which opens new avenues towards the tunable behavior of the 2D sheet [4]. Recently, we also explored the optoelectronic properties of the imine based covalent organic framework [5].

References:

1) Tunable two-dimensional interfacial coupling in molecular heterostructures. ; Beibei. Xu, Himanshu Chakraborty, Vivek K. Yadav, Zhuolei Zhang, Michael L. Klein, and Shenqiang Ren. Nature Communication (2017).

2) Superior performance of borocarbonitrides, BxCyNz, as stable, low-cost metal-free electrocatalysts for the hydrogen evolution reaction.; M Chhetri, S Maitra, Himanshu Chakraborty, Umesh V. Waghmare, and CNR Rao. Energy & Environmental Science (2016)

3) Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheet.; Himanshu Chakraborty, Santosh Mogurampelly, Vivek K. Yadav, Umesh V. Waghmare, and Michael L. Klein. Nanoscale (2018)

4) Defect-enriched tunability of electronic properties in 2D borocarbonitride (BCN) monolayers: ab initio calculations.; Vivek K. Yadav, Himanshu Chakraborty, Umesh V. Waghmare, and Michael L. Klein. (In Preparation)

5) Molar Ratio of Building Blocks in Controlling the Domain Size of an Imine-COF; Vipin Mishra, Vivek K. Yadav, Jayant K. Singh and Thiruvancheril G. Gopakumar (In Preparation)

 

 

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