First principles design of two dimensional TiSSe Janus drug delivery system for nitrosourea

In this paper, we delved into the exploration of a novel drug delivery platform for nitrosourea, leveraging a Janus-structured two-dimensional material, TiSSe, as the carrier. Our approach was grounded in a comprehensive application of first-principles computational methods. By evaluating the adsorption energies across a spectrum of potential configurations, we demonstrated the favorable attributes of TiSSe as a carrier for nitrosourea. Our in-depth examination of the electronic structure unveiled intriguing insights. The Janus nature of TiSSe imparts distinct adsorption profiles to nitrosourea molecules at the sulfur (S) and selenium (Se) terminated surfaces. This disparity in electronic properties not only facilitates precise detection but also helps the design of more intriguing two-dimensional materials. We investigated a new drug delivery system for nitrosourea using a two-dimensional carrier with a Janus structure TiSSe through systematic first principles calculations.