Theoretical Investigation of Monolayer C6N3 as Anode Material for Li-, Na-, and K-Ion Batteries

  • Bushra Alharbi

Student thesis: Master's Thesis


Lithium-ion batteries (LIBs) are widely applied in a variety of applications such as mobile phones, laptop chargers, and electric vehicles. Thanks to a high energy density of about 120 to 220 Wh kg-1, LIBs are used for a long time, however, the present technology is unable to satisfy the increasing energy storage requirements. Therefore, increasing the energy density of LIBs to improve the performance is very important. Because of that the specific capacity and operation voltage of the anode and cathode materials determine the energy density, improving these two parameters is the key point. This can be achieved in two ways, one being the optimization of the electrode materials of existing LIBs, both cathode and anode, the other is the development of new battery systems to replace LIBs, potassium-ion batteries (KIBs) and sodium-ion batteries (NIBs) are examples of such new systems. In any case, the selection of the electrode materials is crucial. With a rapid development of two-dimensional (2D) materials, leading directly to an increase interest in exploring 2D materials in order to serve as possible electrode materials, based on their unique 2D structures, large conductivity, and most importantly, wide specific surface area. Among them lays graphene-like carbon-nitride materials with lightweight properties. These materials have collected spotlights in multiple fields that are concerned with energy harvesting and storage. The metallic monolayer C6N3 is a very recently discovered member in this family, which is chemically, mechanically, dynamically, and thermodynamically stable through the first-principal calculations. In this work, we investigate the monolayer C6N3 performance as a potential and promising foundation for the anode material of LIBs/NIBs/KIBs. According to our theoretical investigation, the metallic monolayer C6N3 should be an effective anode material for the LIBs/NIBs/KIBs, which combines high specific capacity and low average open-circuit voltage.
Date of AwardJul 13 2023
Original languageEnglish (US)
Awarding Institution
  • Physical Sciences and Engineering
SupervisorUdo Schwingenschloegl (Supervisor)


  • batteries-metal ion-carbon nitride-adsorption

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