First-principles theory for Schottky barrier physics

Skachkov, Dmitry; Liu, Shuang-Long; Wang, Yan; Zhang, Xiao-Guang; Cheng, Hai-Ping

doi:10.1103/physrevb.104.045429

Title: First-principles theory for Schottky barrier physics

Journal Article · 27 July 2021 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.104.045429 · OSTI ID:1811544

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Univ. of Florida, Gainesville, FL (United States); University of Florida
Univ. of Florida, Gainesville, FL (United States)
Univ. of Florida, Gainesville, FL (United States); Samsung Advanced Inst. of Technology-America, Cambridge, MA (United States)

We develop a first-principles theory for Schottky barrier physics. The Poisson equation is solved selfconsistently with the electrostatic charge density over the entire barrier using the density functional theory (DFT) electronic structure converged locally, allowing computation of a Schottky barrier entirely from DFT involving thousands of atomic layers in the semiconductor (SC). Here, the induced charge in the bulk consists of conduction and valence band charges from doping and band bending, as well as charge from the evanescent states in the gap of the SC. The Schottky barrier height (SBH) is determined when the induced charge density and the induced electrostatic potential reach self-consistency. Tests on the GaAs-graphene and Si/Al heterostructures yield SBH, width, along with depletion and inversion layers obtained self-consistently as functions of temperature and bulk doping.

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Research Organization:: Univ. of Florida, Gainesville, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0019330

OSTI ID:: 1811544

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 4 Vol. 104; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Surface States- and Field-Effects at GaAs(100) Electrodes in Sodium Dodecyl Sulfate Acid Solution Enache, Mirela; Negrila, Catalin; Anastasescu, Mihai Journal of The Electrochemical Society, Vol. 165, Issue 4 https://doi.org/10.1149/2.0031804jes	journal	November 2017
Gap state charge induced spin-dependent negative differential resistance in tunnel junctions Jiang, Jun; Zhang, X. -G.; Han, X. F. EPL (Europhysics Letters), Vol. 114, Issue 1 https://doi.org/10.1209/0295-5075/114/17005	journal	April 2016
On the Role of Inversion Layer, Electronic Density of States and Interfacial Layer on the Barrier Height Formation of Amorphous-Silicon Schottky Diodes Manfredotti, C.; Sharma, K. K. MRS Proceedings, Vol. 118 https://doi.org/10.1557/PROC-118-463	journal	January 1988

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36 MATERIALS SCIENCE
Heterostructures
Schottky barriers
Semiconductors

Title: First-principles theory for Schottky barrier physics

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