Atomistic approach for modeling metal-semiconductor interfaces

Daniele Stradi; Umberto Martinez; Anders Blom; Mads Brandbyge; Kurt Stokbro

doi:10.1109/NANO.2016.7751401

Atomistic approach for modeling metal-semiconductor interfaces

Daniele Stradi, Umberto Martinez, Anders Blom, Mads Brandbyge, Kurt Stokbro

QuantumWise A/S

Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review

Abstract

We present a general framework for simulating interfaces using an atomistic approach based on density functional theory and non-equilibrium Green's functions. The method includes all the relevant ingredients, such as doping and an accurate value of the semiconductor band gap, required to model realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via the I–V curve. In particular, it will be demonstrated how doping — and bias — modifies the Schottky barrier, and how finite size models (the slab approach) are unable to describe these interfaces properly due to a poor representation of space-charge effects.

Original language	English
Title of host publication	Proceedings of the 16th International Conference on Nanotechnology
Number of pages	4
Publisher	IEEE
Publication date	2016
Pages	895-898
ISBN (Electronic)	9781509014934
DOIs	https://doi.org/10.1109/NANO.2016.7751401
Publication status	Published - 2016
Event	2016 IEEE 16th International Conference on Nanotechnology - Sendai, Japan Duration: 22 Aug 2016 → 25 Aug 2016 Conference number: 16 https://ieeexplore.ieee.org/xpl/conhome/7742133/proceeding

Conference

Conference	2016 IEEE 16th International Conference on Nanotechnology
Number	16
Country/Territory	Japan
City	Sendai
Period	22/08/2016 → 25/08/2016
Internet address	https://ieeexplore.ieee.org/xpl/conhome/7742133/proceeding

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10.1109/NANO.2016.7751401

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title = "Atomistic approach for modeling metal-semiconductor interfaces",

abstract = "We present a general framework for simulating interfaces using an atomistic approach based on density functional theory and non-equilibrium Green's functions. The method includes all the relevant ingredients, such as doping and an accurate value of the semiconductor band gap, required to model realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via the I–V curve. In particular, it will be demonstrated how doping — and bias — modifies the Schottky barrier, and how finite size models (the slab approach) are unable to describe these interfaces properly due to a poor representation of space-charge effects.",

author = "Daniele Stradi and Umberto Martinez and Anders Blom and Mads Brandbyge and Kurt Stokbro",

year = "2016",

doi = "10.1109/NANO.2016.7751401",

language = "English",

pages = "895--898",

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address = "United States",

note = "2016 IEEE 16th International Conference on Nanotechnology, NANO 2016 ; Conference date: 22-08-2016 Through 25-08-2016",

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AU - Stradi, Daniele

AU - Martinez, Umberto

AU - Blom, Anders

AU - Brandbyge, Mads

AU - Stokbro, Kurt

N1 - Conference code: 16

PY - 2016

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N2 - We present a general framework for simulating interfaces using an atomistic approach based on density functional theory and non-equilibrium Green's functions. The method includes all the relevant ingredients, such as doping and an accurate value of the semiconductor band gap, required to model realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via the I–V curve. In particular, it will be demonstrated how doping — and bias — modifies the Schottky barrier, and how finite size models (the slab approach) are unable to describe these interfaces properly due to a poor representation of space-charge effects.

AB - We present a general framework for simulating interfaces using an atomistic approach based on density functional theory and non-equilibrium Green's functions. The method includes all the relevant ingredients, such as doping and an accurate value of the semiconductor band gap, required to model realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via the I–V curve. In particular, it will be demonstrated how doping — and bias — modifies the Schottky barrier, and how finite size models (the slab approach) are unable to describe these interfaces properly due to a poor representation of space-charge effects.

U2 - 10.1109/NANO.2016.7751401

DO - 10.1109/NANO.2016.7751401

M3 - Article in proceedings

SP - 895

EP - 898

BT - Proceedings of the 16th International Conference on Nanotechnology

PB - IEEE

T2 - 2016 IEEE 16th International Conference on Nanotechnology

Y2 - 22 August 2016 through 25 August 2016

ER -

Atomistic approach for modeling metal-semiconductor interfaces

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