Layered black phosphorus (BP) attracts great attention as promising candidates for the nanoelectronics and the field-effect transistor (FET) due to their excellent mechanical, optical, thermoelectric, and electronic properties. For a practical device realization, it is important to control electronic transport properties and contact resistance at the interfaces between semiconducting BP and metal electrode. In this work, based on the state-of-the-art band unfolding technique combined with the first-principles calculation, we identify the band structure of BP layer by layer and tune the Schottky barrier height and control the carrier-type of the BP-metal contact. ⓒ 2016 DGIST
Table Of Contents
1. INTRODUCTION 1 -- 2. METHOD 6 -- 2.1 The basic concepts of Density functional theory 6 -- 2.2 The Hohenberg-Kohn theorem 6 -- 2.3 The Kohn-Sham equation 8 -- 2.4 The exchange correlation energy 10 -- 2.4.1 The local-density approximation (LDA) 10 -- 2.4.2 Generalized gradient approximation (GGA) 11 -- 2.5 reciprocal lattice 12 -- 2.6 The first Brillouin zone 14 -- 2.7 Unfolding band technique 15 -- 3. Calculation details 16 -- 4. Results and discussion 19 -- 4.1 BP/Ti (0001) metal contact system: BP-projected bands 19 -- 4.2 BP/Sc (0001) metal contact system: BP-projected bands 22 -- 4.3 BP/Al (111) metal contact system: BP-projected bands 24 -- 5. Summary 27 -- 6. References 28 -- 국문요약