First-principles study on the effects of doping and adsorption on the electronic and magnetic properties of diamond nanothreads

Abstract

Abstract Diamond nanomaterial is a one-dimensional, fully sp3 bonded carbon allotropes that has been successfully synthesized in recent years and has attracted wide attentions in the family of carbon. We used the first-principles calculation method of density functional theory to study the electronic and magnetic properties of diamond nanothreads (DNTs) from two aspects: doping and adsorption. The pristine DNTs have been substitute doped with mass atom Al(Ga). Our results show that the energy gap of the DNT system is decreased due to the presence of impurity states, when a hydrogen is adsorbed on the Al or Ga atom, the system becomes more stable and exhibit spin splitting. Al-doped DNT system is more stable than the Ga-doped one. Moreover, the result of the adsorption energy polar molecules (CO, NO) show that the adsorption of NO is more stable than that of CO, And the adsorptions of CO and NO molecules in the doped DNTs results in different electronic and magnetic properties of DNTs. These results would provide a basis for DNT in the fields of electronics and spintronics.