The realization of half-metal and spin-semiconductor for metal adatoms on arsenene

• Published in: Applied surface science 2016-12, Vol.390, p.60-67
• Main Authors: Li, Geng, Zhao, Yinchang, Zeng, Shuming, Ni, Jun
• Format: Article
• Language: English
• Subjects: Adsorption; Arsenene; Cohesion; Displays; First principles; Half-metal; Magnetic moment; Mathematical analysis; Sheets; Silver; Spin-semiconductor; Surface chemistry
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2016.08.016

•Bondings between metal adatoms and arsenene sheet is remarkably strong.•The adsorption of Cu, Ag, and Au turns semiconducting arsenene into narrow gap spin-semiconductors.•Co-arsenene system becomes a magnetic half metal. First-principles calculations have been performed to study the adsorption of 15 different metal adatoms on silicenelike arsenene. The adsorption energies, geometries, density of states, dipole moments, work functions, net magnetic moments and Bader charges transferred from adatoms to arsenene sheet are calculated. All of the 15 metal adatoms on arsenene have binding energies larger than cohesive energies of the bulk metal, implying that stable adsorbates can be formed. As a result of the localized states originating from adatoms, the adsorption systems show a rich variety of electronic properties, such as metal, half-metal, semiconducting, and spin-semiconducting behaviors. The Co doped arsenene displays a half-metal property. The adsorption of Cu, Ag, and Au turns semiconducting arsenene into a narrow gap spin-semiconductor. These results indicate potential applications of functionalizations of silicenelike arsenene with metal adatoms, in particular for spintronics and dilute magnetic semiconductor materials.