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Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4
ACS Applied Energy Materials, Volume: 2, Issue: 1, Pages: 715 - 720
Swansea University Author: Karol Kalna
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DOI (Published version): 10.1021/acsaem.8b01767
Abstract
Electron transport characteristics of a novel wide band gap ternary carbide, Al4SiC4, to be used for efficient power and optoelectronic applications, are predicted using ensemble Monte Carlo (MC) simulations. The MC simulations use a mixture of material parameters obtained from density functional th...
Published in: | ACS Applied Energy Materials |
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ISSN: | 2574-0962 2574-0962 |
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2019
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URI: | https://cronfa.swan.ac.uk/Record/cronfa50391 |
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<?xml version="1.0"?><rfc1807><datestamp>2019-05-16T14:40:38.4700049</datestamp><bib-version>v2</bib-version><id>50391</id><entry>2019-05-16</entry><title>Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4</title><swanseaauthors><author><sid>1329a42020e44fdd13de2f20d5143253</sid><ORCID>0000-0002-6333-9189</ORCID><firstname>Karol</firstname><surname>Kalna</surname><name>Karol Kalna</name><active>true</active><ethesisStudent>false</ethesisStudent></author></swanseaauthors><date>2019-05-16</date><deptcode>EEEG</deptcode><abstract>Electron transport characteristics of a novel wide band gap ternary carbide, Al4SiC4, to be used for efficient power and optoelectronic applications, are predicted using ensemble Monte Carlo (MC) simulations. The MC simulations use a mixture of material parameters obtained from density functional theory (DFT) calculations and experiment, with a preference for the experimental data if they are known. The DFT calculations predict a band gap of 2.48 eV, while the experimental measurements give a band gap between 2.78 and 2.8 eV. We have found that the electron effective mass in the two lowest valleys (M and K) is highly anisotropic; in the K valley, mt* = 0.5678 me and ml* = 0.6952 me, and for the M valley, mt* = 0.9360 me and ml* = 1.0569 me. We simulate electron drift velocity and electron mobility as a function of applied electric field as well as electron mobility as a function of doping concentration in Al4SiC4. We predict a peak electron drift velocity of 1.35 × 107 cm s–1 at an electric field of 1400 kV cm–1 and a maximum electron mobility of 82.9 cm2 V–1 s–1. We have seen diffusion constants of 2.14 cm2 s–1 at a low electric field and 0.25 cm2 s–1 at a high electric field. Finally, we show that Al4SiC4 has a critical field of 1831 kV cm–1.</abstract><type>Journal Article</type><journal>ACS Applied Energy Materials</journal><volume>2</volume><journalNumber>1</journalNumber><paginationStart>715</paginationStart><paginationEnd>720</paginationEnd><publisher/><issnPrint>2574-0962</issnPrint><issnElectronic>2574-0962</issnElectronic><keywords>Al4SiC4; breakdown; effective mass; electron transport; ensemble Monte Carlo; ternary carbide</keywords><publishedDay>28</publishedDay><publishedMonth>1</publishedMonth><publishedYear>2019</publishedYear><publishedDate>2019-01-28</publishedDate><doi>10.1021/acsaem.8b01767</doi><url/><notes/><college>COLLEGE NANME</college><department>Electronic and Electrical Engineering</department><CollegeCode>COLLEGE CODE</CollegeCode><DepartmentCode>EEEG</DepartmentCode><institution>Swansea University</institution><apcterm/><lastEdited>2019-05-16T14:40:38.4700049</lastEdited><Created>2019-05-16T09:41:00.4464804</Created><path><level id="1">Faculty of Science and Engineering</level><level id="2">School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering</level></path><authors><author><firstname>Simon</firstname><surname>Forster</surname><order>1</order></author><author><firstname>Didier</firstname><surname>Chaussende</surname><order>2</order></author><author><firstname>Karol</firstname><surname>Kalna</surname><orcid>0000-0002-6333-9189</orcid><order>3</order></author></authors><documents><document><filename>0050391-16052019094356.pdf</filename><originalFilename>forster2019.pdf</originalFilename><uploaded>2019-05-16T09:43:56.0030000</uploaded><type>Output</type><contentLength>10809326</contentLength><contentType>application/pdf</contentType><version>Version of Record</version><cronfaStatus>true</cronfaStatus><embargoDate>2019-05-16T00:00:00.0000000</embargoDate><copyrightCorrect>true</copyrightCorrect><language>eng</language></document></documents><OutputDurs/></rfc1807> |
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2019-05-16T14:40:38.4700049 v2 50391 2019-05-16 Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4 1329a42020e44fdd13de2f20d5143253 0000-0002-6333-9189 Karol Kalna Karol Kalna true false 2019-05-16 EEEG Electron transport characteristics of a novel wide band gap ternary carbide, Al4SiC4, to be used for efficient power and optoelectronic applications, are predicted using ensemble Monte Carlo (MC) simulations. The MC simulations use a mixture of material parameters obtained from density functional theory (DFT) calculations and experiment, with a preference for the experimental data if they are known. The DFT calculations predict a band gap of 2.48 eV, while the experimental measurements give a band gap between 2.78 and 2.8 eV. We have found that the electron effective mass in the two lowest valleys (M and K) is highly anisotropic; in the K valley, mt* = 0.5678 me and ml* = 0.6952 me, and for the M valley, mt* = 0.9360 me and ml* = 1.0569 me. We simulate electron drift velocity and electron mobility as a function of applied electric field as well as electron mobility as a function of doping concentration in Al4SiC4. We predict a peak electron drift velocity of 1.35 × 107 cm s–1 at an electric field of 1400 kV cm–1 and a maximum electron mobility of 82.9 cm2 V–1 s–1. We have seen diffusion constants of 2.14 cm2 s–1 at a low electric field and 0.25 cm2 s–1 at a high electric field. Finally, we show that Al4SiC4 has a critical field of 1831 kV cm–1. Journal Article ACS Applied Energy Materials 2 1 715 720 2574-0962 2574-0962 Al4SiC4; breakdown; effective mass; electron transport; ensemble Monte Carlo; ternary carbide 28 1 2019 2019-01-28 10.1021/acsaem.8b01767 COLLEGE NANME Electronic and Electrical Engineering COLLEGE CODE EEEG Swansea University 2019-05-16T14:40:38.4700049 2019-05-16T09:41:00.4464804 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering Simon Forster 1 Didier Chaussende 2 Karol Kalna 0000-0002-6333-9189 3 0050391-16052019094356.pdf forster2019.pdf 2019-05-16T09:43:56.0030000 Output 10809326 application/pdf Version of Record true 2019-05-16T00:00:00.0000000 true eng |
title |
Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4 |
spellingShingle |
Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4 Karol Kalna |
title_short |
Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4 |
title_full |
Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4 |
title_fullStr |
Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4 |
title_full_unstemmed |
Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4 |
title_sort |
Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4 |
author_id_str_mv |
1329a42020e44fdd13de2f20d5143253 |
author_id_fullname_str_mv |
1329a42020e44fdd13de2f20d5143253_***_Karol Kalna |
author |
Karol Kalna |
author2 |
Simon Forster Didier Chaussende Karol Kalna |
format |
Journal article |
container_title |
ACS Applied Energy Materials |
container_volume |
2 |
container_issue |
1 |
container_start_page |
715 |
publishDate |
2019 |
institution |
Swansea University |
issn |
2574-0962 2574-0962 |
doi_str_mv |
10.1021/acsaem.8b01767 |
college_str |
Faculty of Science and Engineering |
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|
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facultyofscienceandengineering |
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Faculty of Science and Engineering |
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facultyofscienceandengineering |
hierarchy_parent_title |
Faculty of Science and Engineering |
department_str |
School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering |
document_store_str |
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active_str |
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description |
Electron transport characteristics of a novel wide band gap ternary carbide, Al4SiC4, to be used for efficient power and optoelectronic applications, are predicted using ensemble Monte Carlo (MC) simulations. The MC simulations use a mixture of material parameters obtained from density functional theory (DFT) calculations and experiment, with a preference for the experimental data if they are known. The DFT calculations predict a band gap of 2.48 eV, while the experimental measurements give a band gap between 2.78 and 2.8 eV. We have found that the electron effective mass in the two lowest valleys (M and K) is highly anisotropic; in the K valley, mt* = 0.5678 me and ml* = 0.6952 me, and for the M valley, mt* = 0.9360 me and ml* = 1.0569 me. We simulate electron drift velocity and electron mobility as a function of applied electric field as well as electron mobility as a function of doping concentration in Al4SiC4. We predict a peak electron drift velocity of 1.35 × 107 cm s–1 at an electric field of 1400 kV cm–1 and a maximum electron mobility of 82.9 cm2 V–1 s–1. We have seen diffusion constants of 2.14 cm2 s–1 at a low electric field and 0.25 cm2 s–1 at a high electric field. Finally, we show that Al4SiC4 has a critical field of 1831 kV cm–1. |
published_date |
2019-01-28T04:01:50Z |
_version_ |
1763753181954703360 |
score |
11.027739 |