A Study of Temperature-dependent Properties of N-type d-doped Si Band-structures in Equilibrium

A highly phosphorus delta-doped Si device is modeled with a quantum well with periodic boundary conditions and the semi-empirical spds* tight-binding band model. Its temperature-dependent electronic properties are studied. To account for high doping density with many electrons, a highly parallelized self-consistent Schrodinger-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.

[1]  Gerhard Klimeck,et al.  Many-body levels of optically excited and multiply charged InAs nanocrystals modeled by semiempirical tight binding , 2002 .

[2]  W. Fichtner,et al.  Atomistic simulation of nanowires in the sp3d5s* tight-binding formalism: From boundary conditions to strain calculations , 2006 .

[3]  T. Boykin,et al.  Atomistic Simulation of Realistically Sized Nanodevices Using NEMO 3-D—Part I: Models and Benchmarks , 2007, IEEE Transactions on Electron Devices.

[4]  N. Collaert,et al.  Transport-based dopant metrology in advanced FinFETs , 2008, 2008 IEEE International Electron Devices Meeting.

[5]  G. Klimeck,et al.  Atomistic Simulation of Realistically Sized Nanodevices Using NEMO 3-D—Part II: Applications , 2007, IEEE Transactions on Electron Devices.

[6]  Gerhard Klimeck,et al.  Valence band effective-mass expressions in the sp 3 d 5 s * empirical tight-binding model applied to a Si and Ge parametrization , 2004 .

[7]  Gerhard Klimeck,et al.  Million Atom Electronic Structure and Device Calculations on Peta-Scale Computers , 2009, 2009 13th International Workshop on Computational Electronics.

[8]  Yia-Chung Chang,et al.  Theoretical study of phosphorousδ-doped silicon for quantum computing , 2005 .

[9]  Gerhard Klimeck,et al.  High precision quantum control of single donor spins in silicon. , 2007, Physical review letters.

[10]  Gerhard Klimeck,et al.  Valley splitting in strained silicon quantum wells , 2003 .

[11]  J. Tucker,et al.  Ultradense phosphorous delta layers grown into silicon from PH3 molecular precursors , 2002 .

[12]  P. N. Keating,et al.  Effect of Invariance Requirements on the Elastic Strain Energy of Crystals with Application to the Diamond Structure , 1966 .

[13]  Adrian Stoica,et al.  Si Tight-Binding Parameters from Genetic Algorithm Fitting , 2000 .

[14]  Encapsulation of phosphorus dopants in silicon for the fabrication of a quantum computer , 2002, cond-mat/0208355.

[15]  Gerhard Klimeck,et al.  Quantitative simulation of a resonant tunneling diode , 1997, Journal of Applied Physics.

[16]  Michelle Y. Simmons,et al.  One-dimensional conduction properties of highly phosphorus-doped planar nanowires patterned by scanning probe microscopy , 2007 .

[17]  T. Boykin,et al.  Diagonal parameter shifts due to nearest-neighbor displacements in empirical tight-binding theory , 2002 .

[18]  Gerhard Klimeck,et al.  Electromagnetic coupling and gauge invariance in the empirical tight-binding method , 2001 .

[19]  Insoo Woo,et al.  Gate-induced quantum-confinement transition of a single dopant atom in a silicon FinFET , 2008 .

[20]  Gerhard Klimeck,et al.  Transport-based dopant mapping in advanced FinFETs , 2008 .