Simple and accurate estimation of metal, semiconductor, and insulator work functions

Jiang, Zeyu; West, Damien; Zhang, Shengbai

doi:10.1103/physrevmaterials.7.015001

Simple and accurate estimation of metal, semiconductor, and insulator work functions

Journal Article · Wed Jan 18 23:00:00 EST 2023 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.7.015001· OSTI ID:2419639

Jiang, Zeyu ^[1]; West, Damien ^[2]; ^[2]

Rensselaer Polytechnic Inst., Troy, NY (United States); OSTI
Rensselaer Polytechnic Inst., Troy, NY (United States)

Work-function Φ measures the work needed for an electron to escape a solid. For simple metals, it is almost exclusively the result of the surface dipole created by spill-out of electrons from bulk into the vacuum as shown in the seminal work by Lang and Kohn [Phys. Rev. B 3, 1215 (1971)] using a jellium model. Despite a half century of intense efforts, however, such understanding has not been extended past metals. Here we present a universal model for Φ which contains a previously unrecognized bulk contribution Φ_I [Phys. Rev. Lett. 121, 196802 (2018)]. By incorporating Φ_I into the jellium model, we find that it dictates the dipole due to charge spill out and provides a description which applies to a wide range of materials, ranging from metals, semiconductors, to insulators.

View Accepted Manuscript (DOE)

Research Organization:: Rensselaer Polytechnic Inst., Troy, NY (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0002623; AC02-05CH11231

OSTI ID:: 2419639

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 1 Vol. 7; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (23)

Über einen die Erzeugung und Verwandlung des Lichtes betreffenden heuristischen Gesichtspunkt Einstein, A. Annalen der Physik, Vol. 322, Issue 6, p. 132-148 https://doi.org/10.1002/andp.19053220607	journal	January 1905
Zur Halbleitertheorie der Sperrschicht- und Spitzengleichrichter Schottky, W. Zeitschrift f�r Physik, Vol. 113, Issue 5-6 https://doi.org/10.1007/BF01340116	journal	May 1939
Anisotropic work function of elemental crystals Tran, Richard; Li, Xiang-Guo; Montoya, Joseph H. Surface Science, Vol. 687 https://doi.org/10.1016/j.susc.2019.05.002	journal	September 2019
Semiconducting materials for photoelectrochemical energy conversion Sivula, Kevin; van de Krol, Roel Nature Reviews Materials, Vol. 1, Issue 2 https://doi.org/10.1038/natrevmats.2015.10	journal	January 2016
Electron work function – a probe for interfacial diagnosis Li, D. Y.; Guo, Liqiu; Li, Lei Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-08841-x	journal	August 2017
Electron work function–a promising guiding parameter for material design Lu, Hao; Liu, Ziran; Yan, Xianguo Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep24366	journal	April 2016
Electron work function: a novel probe for toughness Hua, Guomin; Li, Dongyang Physical Chemistry Chemical Physics, Vol. 18, Issue 6 https://doi.org/10.1039/C5CP04873G	journal	January 2016
Fermi level, work function and vacuum level Kahn, Antoine Materials Horizons, Vol. 3, Issue 1 https://doi.org/10.1039/C5MH00160A	journal	January 2016
Interface Schottky barrier engineering via strain in metal–semiconductor composites Ma, Xiangchao; Dai, Ying; Yu, Lin Nanoscale, Vol. 8, Issue 3 https://doi.org/10.1039/C5NR05583K	journal	January 2016
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
The physics and chemistry of the Schottky barrier height Tung, Raymond T. Applied Physics Reviews, Vol. 1, Issue 1 https://doi.org/10.1063/1.4858400	journal	January 2014
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method Enkovaara, J.; Rostgaard, C.; Mortensen, J. J. Journal of Physics: Condensed Matter, Vol. 22, Issue 25 https://doi.org/10.1088/0953-8984/22/25/253202	journal	June 2010
Theory and application of the material work function for chemical sensors based on the field effect principle Bergveld, P.; Hendrikse, J.; Olthuis, W. Measurement Science and Technology, Vol. 9, Issue 11 https://doi.org/10.1088/0957-0233/9/11/003	journal	November 1998
The theory of crystal rectifiers Mott, Nevill Francis Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 171, Issue 944, p. 27-38 https://doi.org/10.1098/rspa.1939.0051	journal	May 1939
Revealing the vacuum level in an infinite solid by real-space potential unfolding Choe, Duk-Hyun; West, Damien; Zhang, Shengbai Physical Review B, Vol. 103, Issue 23 https://doi.org/10.1103/PhysRevB.103.235202	journal	June 2021
Theory of Metal Surfaces: Work Function Lang, N. D.; Kohn, W. Physical Review B, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevB.3.1215	journal	February 1971
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Band offset formation at semiconductor heterojunctions through density-based minimization of interface energy Tung, Raymond T.; Kronik, Leeor Physical Review B, Vol. 94, Issue 7 https://doi.org/10.1103/PhysRevB.94.075310	journal	August 2016
Error estimates for density-functional theory predictions of surface energy and work function De Waele, Sam; Lejaeghere, Kurt; Sluydts, Michael Physical Review B, Vol. 94, Issue 23 https://doi.org/10.1103/PhysRevB.94.235418	journal	December 2016
Band Alignment and the Built-in Potential of Solids Choe, Duk-Hyun; West, Damien; Zhang, Shengbai Physical Review Letters, Vol. 121, Issue 19 https://doi.org/10.1103/PhysRevLett.121.196802	journal	November 2018
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Germanium-Gallium Arsenide Heterojunctions [Letter to the Editor] Anderson, R. L. IBM Journal of Research and Development, Vol. 4, Issue 3 https://doi.org/10.1147/rd.43.0283	journal	July 1960

Similar Records

Collective multipole excitations in small metal particles: Critical angular momentum l/sup cr/ for the existence of collective surface modes

Journal Article · Thu Aug 15 00:00:00 EDT 1985 · Phys. Rev. B: Condens. Matter; (United States) · OSTI ID:5511447

Metrological consequences of the hard optical boundary assumption

Technical Report · Sun Jul 01 00:00:00 EDT 1984 · OSTI ID:6259126

Plasma dynamics and the photon mass

Journal Article · Fri Nov 30 23:00:00 EST 1973 · J. Phys., A (London), v. 6, no. 12, pp. 1949-1953 · OSTI ID:4355930

Related Subjects

36 MATERIALS SCIENCE
Density functional theory
First-principles calculations
Materials Science
Surface & interfacial phenomena
Surfaces

Simple and accurate estimation of metal, semiconductor, and insulator work functions

Citation Formats

References (23)

Similar Records

Related Subjects