Band structure engineering and transport properties of aluminium phosphide nanoribbon – A first-principles study

Abstract

The band structure and transport properties of pristine, boron, gallium and arsenic substituted AlP nanoribbon are studied using density functional theory. The band structure of pristine, boron, gallium and arsenic substituted AlP nanoribbon exhibits semiconducting behavior. The substitution of boron decreases the band gap of AlP nanoribbon. The substitution of group-III semiconductor has much influence in density of states. The major contribution is observed in p and d orbitals. The electron density increases with boron substitution and there is a slight decrease in electron density for gallium substitution. The transmission of AlP nanoribbon molecular device is analyzed with two probe method. The substitution impurity and bias voltage influence the transmission across AlP nanoribbon. From the results, it is inferred that the band structure and electronic transport properties can be fine-tuned with substitution impurity along AlP nanoribbon.