Two-dimensional Monolayer from Organic Molecules F4-TCNQ via DFT Calculations
Anastasia V. Korovina 1, Dmitry G. Kvashnin 1; 1IBCP RAS
Abstract
Conjugated microporous polymers is a class of organic nanoporous polymers in which the pores can be easily controlled by molecule design. Here we present a new class of 2D structure based on F4-TCNQ molecules. Using ab initio calculations, the possibilities for the formation of such 2D materials based on F4-TCNQ molecules are studied as well. Among considered structures only two were selected as the most preferable for 2D layer formation. Predicted monolayers were analyzed on thermal stability, electronic, optical and mechanical properties. Combination of stability, elasticity and semiconducting band gap make suggested monolayers promising candidate for fabrication of elements of flexible and controllable optoelectronics.
Speaker
Korovina Anastasia
IBCP RAS
Russia
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