Prediction of stable BC3N2 monolayer from first-principles calculations: Stoichiometry, crystal structure, electronic and adsorption properties
Jiahui Yu, Chaozheng He, Chunying Pu, Ling Fu, Dawei Zhou, Kun Xie, Jinrong Huo, Chenxu Zhao, Lingmin Yu
Topics & Concepts
MonolayerStoichiometryAdsorptionCrystal (programming language)Materials scienceCrystal structure predictionElectronic structureComputational chemistryChemical physicsCrystallographyCrystal structureChemistryPhysical chemistryNanotechnologyComputer scienceProgramming languageMXene and MAX Phase MaterialsBoron and Carbon Nanomaterials Research2D Materials and Applications