A Study of Temperature-Dependent Properties of N-type Delta-Doped Si Band-Structures in Equilibrium

Hoon Ryu, Purdue University - Main Campus
Sunhee Lee, Purdue University - Main Campus
Gerhard Klimeck, Purdue University - Main Campus

Date of this Version



to appear in IEEE Proceedings of the 13th International Workshop on Computational Electronics, Tsinghua University, Beijing, May 27-29 2009


This work has been financially supported by the National Science Foundation, the Army Research Office and the Semiconductor Research Corporation. NSF-funded computational resources on nanoHUB.org have been extensively used throughout this work. Fruitful discussions with Dr. Mathieu Luisier and the Michele Simmons group in Australia are gratefully acknowledged.


A highly phosphorus δ-doped Si device is modeled with a quantum well with periodic boundary conditions and the semi-empirical spds* tight-binding band model. Its temperaturedependent electronic properties are studied. To account for high doping density with many electrons, a highly parallelized selfconsistent Schrödinger-Poisson solver is used with atomistic representations of multiple impurity ions. The band-structure in equilibrium and the corresponding Fermi-level position are computed for a selective set of temperatures. The result at room temperature is compared with previous studies and the temperature-dependent electronic properties are discussed further in detail with the calculated 3-D self-consistent potential profile.


delta-doped Si; Schrödinger-Poisson; Self-consistent simulation; Tight-binding