%0 Journal Article
%A J.D. Correa
%A Chico Gómez, Leonor María
%A V. Nuñez
%A S. Bravo
%A M. Pacheco
%T Gas sensing characteristics of two-dimensional palladium-based penta-materials
%D 2024
%@ 0924-4247
%U https://hdl.handle.net/20.500.14352/130998
%X The experimental discovery of two-dimensional penta-materials PdSe and PdPSe has boosted interest in their potential applications. In this work, we present a systematic ab initio study of the electronic properties of penta-PdSe and penta-PdPSe as sensors of molecules such as H, CO, and NO, which are potentially dangerous gases. We find that Pd-based penta-materials are excellent sensors for NO molecules according to the adsorption energies and recovery times. Most importantly, they present a change from semiconducting to metallic behavior upon NO adsorption which points to their potential application for optoelectronic gas sensors
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