Journal of Computational Electronics https://doi.org/10.1007/s10825-018-1159-z Tuning electronic, magnetic, and transport properties of blue phosphorene by substitutional doping: a first-principles study Fatemeh Safari 1 · Morteza Fathipour 2 · Arash Yazdanpanah Goharrizi 3 © Springer Science+Business Media, LLC, part of Springer Nature 2018 Abstract Using first-principles density functional theory, we investigated the geometrical structure and magnetic, electronic, and transport properties of blue phosphorene doped with a multitude of substitutional impurities, including both metallic and semiconducting elements. Substitutional dopants modified the properties of blue phosphorene. B, Al, Ga, Sb, Bi, and Sc substitutional dopants led to an indirect- to direct-gap transition. Blue phosphorene with C, Si, Ge, Sn, O, S, Se, and Fe substitutional dopant atoms showed dilute magnetic semiconducting properties. Furthermore, the effective mass as well as zero-bias transmission spectrum of this material support the fact that the transport properties of blue phosphorene are modified by the above-mentioned impurity atoms. The effective mass of holes for the Bi- and Sb-doped systems was about 0.138m 0 , implying that these systems have high hole mobility. Meanwhile, the Sb-doped system exhibited the smallest effective mass for electrons of 0.244m 0 . The results of this study illustrate that doped blue phosphorene exhibits different electronic, magnetic, transport, and optical properties from pristine blue phosphorene, which may enable many useful applications in nanoelectronics, gas sensing, optoelectronics, and spintronics. Keywords Blue phosphorene · DFT · Doping · Magnetism · Transport properties · Effective mass 1 Introduction Following the discovery of graphene in 2004, other two- dimensional (2D) materials with novel electronic and opto- electronic properties rapidly appeared [1–11]. Single- or few-layer black phosphorus sheets, introduced as “phospho- rene” by Liu et al. [12], have received great attention in recent years. The layer-dependent direct bandgap and high hole car- rier mobility of black phosphorene hold promise for new applications in electronics, optoelectronics, and other novel devices [13–20]. Blue phosphorus is one of the layered phos- phorus allotropes, being nearly as stable as black phosphorus [21]. It is an indirect-gap semiconductor with bandgap of about 2 eV [21]. Because of the weak interlayer interaction, B Morteza Fathipour mfathi@ut.ac.ir 1 Department of Electrical Engineering, Arak Branch, Islamic Azad University, Arak, Iran 2 Modeling and Simulation Laboratory, School of Electrical and Computer Engineering, University of Tehran, Tehran, Iran 3 Faculty of Electrical Engineering, Shahid Beheshti University, Tehran, Iran blue phosphorus can exfoliate easily to form atomically thin quasi-2D structures for application in electronics and opto- electronics [21]. It is well known that substitutional doping is an effec- tive tool to tune the electronic and magnetic properties of 2D materials; For instance, transition metal (TM)-doped MoS 2 can be used as a two-dimensional dilute magnetic semiconductor [22,23]. Magnetism has been observed in monolayer germanane substitutionally doped with Ti, V, Cr, Mn, Fe, and Ni atoms [24]. Potential applications of TM- doped arsenene for spintronics and magnetic storage devices have been reported [25]. In addition, first-principles calcu- lations have shown that substitutional doping of V, Cr, Mn, Fe, and Co impurities can induce a magnetic moment in ger- manene [26]. Graphene doped with 4d and 5d series TM may show dilute magnetic semiconductor properties [27,28]. Furthermore, it has been demonstrated experimentally that substitutional doping of graphene may be achieved by filling vacancies created by electron beam or ion beam bombard- ment with substitutional atoms [29–31]. Recently, several theoretical studies focusing on the geo- metrical and electronic properties of blue phosphorene [21, 32] and its nanoribbons [33] have been published. The elec- 123