Effective Doping of Monolayer Phosphorene by Surface Adsorption of Atoms for Electronic and Spintronic Applications

ABSTRACT

We study the effect of surface adsorption of 27 different adatoms on the electronic and magnetic properties of monolayer black phosphorus using density functional theory. Choosing a few representative elements from each group, ranging from alkali metals (group I) to halogens (group VII), we calculate the band structure, density of states, magnetic moment and effective mass for the energetically most stable location of the adatom on monolayer phosphorene. We predict that group I metals (Li, Na, K), and group III adatoms (Al, Ga, In) are effective in enhancing the n-type mobile carrier density, with group III adatoms resulting in lower effective mass of the electrons, and thus higher mobilities. Furthermore, we find that the adatoms of transition metals Ti and Fe produce a finite magnetic moment (1.87 and 2.31 μ_B) in monolayer phosphorene, with different band gap and electronic effective masses (and thus mobilities), which approximately differ by a factor of 10 for spin-up and spin-down electrons, opening up the possibility for exploring spintronic applications.

KEYWORDS:

• Adatom
• Band structure
• DFT
• Effective mass
• Phosphorene
• Spintronic

ACKNOWLEDGEMENTS

The authors acknowledge funding by Ramanujam fellowship research grant, DST fast-track scheme for young scientists, IBM faculty award, Semiconductor Research corporation, Faculty Initiation grants by Indian Institute of Technology Kanpur (India) and from INSPIRE faculty fellowship by DST.

Additional information

Notes on contributors

Priyank Rastogi

Priyank Rastogi received his M.Sc. in Physics from C.C.S. University Meerut, India, in 2008 and M.Tech. in Microelectronics from Indian Institute of Information Technology Allahabad, India, in 2011. Currently, he is doing Ph.D. from Indian Institute of Technology Kanpur, India. His research interests are nano-scale device simulation, modeling and study of low-dimensional semiconductor materials.

E-mail: [email protected]

Sanjay Kumar

Sanjay Kumar did his M.Sc. from Atarra P.G. College, Atarra, U.P., India and M.Phil. from Bundelkhand University Jhansi, India, both in Physics in years 2006 and 2012, respectively. He has worked as junior research fellow for two years in Indian Institute of Technology Kanpur, India. His area of interest includes modeling and simulation of graphene and other 2D materials.

E-mail: [email protected]

Somnath Bhowmick

Somnath Bhowmick obtained his Ph.D. at Indian Institute of Science, Bangalore, India. He worked as post-doctoral researcher in Rice University, USA and Uppsala University, Sweden. At present, he is an assistant professor in Department of Materials Science and Engineering, IIT Kanpur. His current research interests are electronic properties of 2D materials, ab initio thermodynamics and multiscale modeling of materials properties.

E-mail: [email protected]

Amit Agarwal

Amit Agarwal received his M.Sc. and Ph.D. degrees in Theoretical Physics from Indian Institute of Science – Bangalore, India, in 2005 and 2009, respectively. From August 2009 to July 2012, he was the Marie Curie post-doctoral researcher at Scuola Normale Superiore-Pisa, Italy. He joined the Indian Institute of Technology – Kanpur, as an assistant Professor in August 2012. He is also an adjunct faculty at Harish Chandra Research Institute – Allahabad, India, and a junior associate at International Center for Theoretical Physics – Trieste, Italy. His current research interests are theoretical condensed matter theory, particularly low-dimensional systems, and nano-scale device modeling.

E-mail: [email protected]

Yogesh Singh Chauhan

Yogesh Singh Chauhan received the Ph.D. degree from Ècole Polytechnique Fèdèrale de Lausanne, Switzerland, in 2007. He was with IBM in 2007–2010 and University of California Berkeley 2010–2012. He joined IIT Kanpur as an assistant professor in 2012 and is an associate professor since 2015. He received Ramanujan fellowship in 2012, IBM faculty award in 2013 and P. K. Kelkar fellowship in 2015. He is a co-developer of ASM-HEMT model for GaN HEMTs which is under industry standardization at the Compact Model Coalition. He has authored more than 120 papers in peer-reviewed international journals and conferences. His research interests are characterization, modeling, and simulation of advanced semiconductor devices.

E-mail: [email protected]