Ferro-piezoelectricity in emerging Janus monolayer BMX (M = Ga, In and X = S, Se): investigations.

Nanoscale materials with inter-correlation characteristics are fundamental for developing high performance devices and applications. Hence theoretical research into unprecedented two-dimensional (2D) materials is crucial for improving understanding, especially when piezoelectricity is merged with other unique properties such as ferroelectricity. In this work, an unexplored 2D Janus family BMX (M = Ga, In and X = S, Se) corresponding to group-III ternary chalcogenides has been explored.

Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies.

The redox switching of non-alternant azulenequinone/hydroquinone molecules is investigated using density functional theory and the nonequilibrium Green's function. We examined the electronic transport properties of these molecules when subtended between gold electrodes. The results indicated that the reduction of 1,5-azulenequinone and oxidation of 1,7-azulene hydroquinone 2,6-dithiolate lead to a significant enhancement of the current compared to the respective oxidation of 1,5-azulene hydroquinone and reduction of 1,7-azulenequinone, thus "switching on" the transmission.