{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T12:13:32Z","timestamp":1788437612278,"version":"build-2803163510"},"reference-count":28,"publisher":"American Chemical Society (ACS)","issue":"34","license":[{"start":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T00:00:00Z","timestamp":1787011200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100005045","name":"Ministry of Finance","doi-asserted-by":"publisher","award":["202507AC040014"],"award-info":[{"award-number":["202507AC040014"]}],"id":[{"id":"10.13039\/501100005045","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100008871","name":"Yunnan Provincial Science and Technology Department","doi-asserted-by":"publisher","award":["202405AD350096"],"award-info":[{"award-number":["202405AD350096"]}],"id":[{"id":"10.13039\/501100008871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The thermal field distribution during the vertical gradient freeze (VGF) growth of indium phosphide (InP) single crystals significantly influences the formation of structural defects such as dislocations, residual stress, and twins. This study combines CGSim numerical simulations with experimental validation to systematically elucidate the relationships between the growth parameters, solid\u2013liquid interface morphology, and defect formation. Based on a 4-in. VGF-InP crystal growth furnace, a CGSim model was established to simulate the effects of the axial temperature gradient, growth rate, and crucible angle on the thermal\/flow fields, dislocation\/stress distribution, and interface evolution. Key growth parameters were optimized through orthogonal experimental design. InP single crystals were then grown experimentally, and their quality was evaluated using dislocation density, photoluminescence (PL) spectroscopy, X-ray diffraction (XRD), and Raman spectroscopy. The results indicate that the crucible angle and growth rate primarily govern the flow field symmetry, velocity uniformity, and thermal stress accumulation, thereby regulating dislocation multiplication and interface stability. This \u201csimulation-optimization-validation\u201d paradigm, along with the determined parameter hierarchy (crucible angle &amp;gt; growth rate &amp;gt; axial temperature gradient), provides a practical optimization pathway and mechanistic insights for fabricating low-dislocation, low-stress InP single crystals via the VGF method.<\/jats:p>","DOI":"10.1021\/acsomega.6c04077","type":"journal-article","created":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T13:02:17Z","timestamp":1787058137000},"page":"51646-51662","source":"Crossref","is-referenced-by-count":0,"title":["Thermal Field Optimization\nand Structural Defect Suppression\nin VGF-InP Single Crystals: A Study Based on Orthogonal Design and\nCGSim Simulation"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-8809-4660","authenticated-orcid":true,"given":"Hua","family":"Wei","sequence":"first","affiliation":[{"name":"Kunming University of Science and Technology , , ,","place":["Kunming, China, 650500"]},{"name":"Yunnan Xinyao Semiconductor Materials Co., Ltd. , ,","place":["Kunming, China, 650503"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhuochen","family":"Duan","sequence":"additional","affiliation":[{"name":"Yunnan University , , ,","place":["Kunming, China, 650500"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bin","family":"Yang","sequence":"additional","affiliation":[{"name":"Kunming University of Science and Technology , , ,","place":["Kunming, China, 650500"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chong","family":"Wang","sequence":"additional","affiliation":[{"name":"Yunnan University , , ,","place":["Kunming, China, 650500"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaoda","family":"Ye","sequence":"additional","affiliation":[{"name":"Yunnan Xinyao Semiconductor Materials Co., Ltd. , ,","place":["Kunming, China, 650503"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xingkai","family":"Zhao","sequence":"additional","affiliation":[{"name":"Yunnan Xinyao Semiconductor Materials Co., Ltd. , ,","place":["Kunming, China, 650503"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tinglong","family":"Liu","sequence":"additional","affiliation":[{"name":"Yunnan Xinyao Semiconductor Materials Co., Ltd. , ,","place":["Kunming, China, 650503"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hanbao","family":"Liu","sequence":"additional","affiliation":[{"name":"Yunnan Xinyao Semiconductor Materials Co., Ltd. , ,","place":["Kunming, China, 650503"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Feng","family":"Qiu","sequence":"additional","affiliation":[{"name":"Yunnan University , , ,","place":["Kunming, China, 650500"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jie","family":"Yang","sequence":"additional","affiliation":[{"name":"Yunnan University , , ,","place":["Kunming, China, 650500"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Feng","family":"Hui","sequence":"additional","affiliation":[{"name":"Yunnan Xinyao Semiconductor Materials Co., Ltd. , ,","place":["Kunming, China, 650503"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-9313-208X","authenticated-orcid":true,"given":"Rui","family":"Xu","sequence":"additional","affiliation":[{"name":"Yunnan Xinyao Semiconductor Materials Co., Ltd. , ,","place":["Kunming, China, 650503"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,18]]},"reference":[{"key":"2026090307195001300_cit1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.spmi.2015.06.048","article-title":"A Review of InP\/InAlAs\/InGaAs Based Transistors for\nHigh Frequency Applications","volume":"86","author":"Ajayan","year":"2015","journal-title":"Superlattices Microstruct."},{"issue":"1\u20133","key":"2026090307195001300_cit2","doi-asserted-by":"publisher","first-page":"224","DOI":"10.1016\/j.jcrysgro.2004.02.049","article-title":"Comparative Numerical\nStudy of the Effects of Rotating and Travelling Magnetic Fields on\nthe Interface Shape and Thermal Stress in the VGF Growth of InP Crystals","volume":"266","author":"Schwesig","year":"2004","journal-title":"J. Cryst. Growth"},{"issue":"2","key":"2026090307195001300_cit3","doi-asserted-by":"publisher","first-page":"89","DOI":"10.1016\/j.pcrysgrow.2016.04.004","article-title":"Fundamentals\nand Engineering of Defects","volume":"62","author":"Rudolph","year":"2016","journal-title":"Prog. Cryst. Growth\nCharact. Mater."},{"issue":"11","key":"2026090307195001300_cit4","first-page":"985","article-title":"Influence of Cooling\nRate on the Growth of InP Single Crystals in Vertical Gradient Freeze\n(VGF) Method","volume":"48","author":"Zhao","year":"2023","journal-title":"Semiconduct. Technol."},{"issue":"1\u20133","key":"2026090307195001300_cit5","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/s0921-5107(99)00110-5","article-title":"Latest Developments in Vertical Gradient Freeze\n(VGF) Technology: GaAs, InP, and GaP","volume":"66","author":"Yong","year":"1999","journal-title":"Mater.\nSci. Eng., B"},{"issue":"11","key":"2026090307195001300_cit6","doi-asserted-by":"publisher","first-page":"7346","DOI":"10.1007\/s11664-023-10668-4","article-title":"Regulation of the Temperature\nField and Evolution of the Melt Convection Field During InP Crystal\nGrowth with the Vertical Gradient Freeze Method","volume":"52","author":"Wang","year":"2023","journal-title":"J. Electron. Mater."},{"key":"2026090307195001300_cit7","doi-asserted-by":"publisher","first-page":"127051","DOI":"10.1016\/j.jcrysgro.2022.127051","article-title":"Design and Optimization of Complex Single Heater for\nVertical Gradient Freeze (VGF) Grower","volume":"603","author":"Reza Ansari Dezfoli","year":"2023","journal-title":"J. Cryst.\nGrowth"},{"issue":"11","key":"2026090307195001300_cit8","first-page":"95","article-title":"Thermal Field Optimization\nDesign and Analysis of High-Pressure Czochralski Furnace for InP Single\nCrystals","volume":"39","author":"Liang","year":"2018","journal-title":"Chin. J. Sci. Instrum."},{"issue":"3","key":"2026090307195001300_cit9","doi-asserted-by":"publisher","first-page":"335","DOI":"10.15541\/jim20220645","article-title":"Thermal Field Study on 6-Inch Indium Phosphide\nSingle Crystal Growth by Semi-Sealed Czochralski Method","volume":"38","author":"Shi","year":"2023","journal-title":"J. Inorg. Mater."},{"key":"2026090307195001300_cit10","volume-title":"Study on Convection and\nHeat Transfer During InP Crystal Growth by Vertical Gradient Freeze\nMethod","author":"Li","year":"2021"},{"key":"2026090307195001300_cit11","volume-title":"Study on Growth Stability\nof Large-Sized ZnGeP2 Single Crystals Based on Numerical Simulation","author":"Fu","year":"2019"},{"issue":"5","key":"2026090307195001300_cit12","first-page":"781","article-title":"Influence of Heater on Thermal Field Distribution\nin VGF-InP Single Crystal Furnace","volume":"53","author":"Ai","year":"2024","journal-title":"J. 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Defects Solids"},{"key":"2026090307195001300_cit15","doi-asserted-by":"crossref","unstructured":"Ishikawa, Y.; Kounoiise, K.; Nishioka, M.; et al.; Preparation of n-type InP Substrates by Vertical Boat Growth.  2010 22nd International Conference on Indium Phosphide\nand Related Materials (IPRM); IEEE2010.","DOI":"10.1109\/ICIPRM.2010.5515946"},{"issue":"3","key":"2026090307195001300_cit16","doi-asserted-by":"publisher","first-page":"335","DOI":"10.15541\/jim20220645","article-title":"Thermal Field Study of 6-Inch Indium Phosphide\nSingle Crystal Growth by Semi-Sealed Czochralski Method","volume":"38","author":"Shi","year":"2023","journal-title":"J. Inorg. Mater."},{"key":"2026090307195001300_cit17","doi-asserted-by":"publisher","first-page":"6","DOI":"10.1016\/j.jcrysgro.2014.03.050","article-title":"Characterization of\n4in VGF-GaAs Single Crystals Grown in a Heater-Magnet Module","volume":"397","author":"Glacki","year":"2014","journal-title":"J. Cryst. Growth"},{"issue":"3","key":"2026090307195001300_cit18","first-page":"388","article-title":"Numerical Simulation\nStudy on Solid-Liquid Interface Shape and Thermal Stress in 4-Inch\nGaAs Single Crystal Growth by the Vertical Gradient Freeze (VGF) Method","volume":"35","author":"Tu","year":"2011","journal-title":"Chin. J. Rare Met."},{"key":"2026090307195001300_cit19","doi-asserted-by":"publisher","first-page":"127670","DOI":"10.1016\/j.jcrysgro.2024.127670","article-title":"Advancements in Iso-Diameter\nSeeded Growth of CdZnTe Crystals: A Numerical Modeling Approach and\nApplications in Liquid Phase Epitaxy","volume":"633","author":"Xu","year":"2024","journal-title":"J. Cryst.\nGrowth"},{"key":"2026090307195001300_cit20","doi-asserted-by":"publisher","first-page":"136596","DOI":"10.1016\/j.matlet.2024.136596","article-title":"Controllable\nConvex Interface Shape during Vertical\nGradient Freeze (VGF) Growth of CdZnTe Crystal","volume":"367","author":"Li","year":"2024","journal-title":"Mater. Lett."},{"issue":"1","key":"2026090307195001300_cit21","doi-asserted-by":"publisher","first-page":"207","DOI":"10.1002\/pssa.2210450125","article-title":"Stacking Fault\nEnergy and Ionicity\nof Cubic III\u2013V Compounds","volume":"45","author":"Gottschalk","year":"1978","journal-title":"Phys. Status\nSolidi A"},{"issue":"24","key":"2026090307195001300_cit22","doi-asserted-by":"publisher","first-page":"5270","DOI":"10.1016\/j.jcrysgro.2008.09.163","article-title":"Analysis of Twin Formation in Sphalerite-Type\nCompound Semiconductors: A Model Study on Bulk InP Using Statistical\nMethods","volume":"310","author":"Neubert","year":"2008","journal-title":"J. Cryst. Growth"},{"key":"2026090307195001300_cit23","unstructured":"Shi, Y.; Sun, N.; Wang, H.; et al.; Analysis of Twinning\nPhenomena during Flat\/Gentle Shoulder Growth in LEC-InP Single Crystals.  Proceedings of the 18th National Conference on Compound\nSemiconductors, Microwave Devices, and Optoelectronic Devices; Chinese Chemical Society, 2017."},{"key":"2026090307195001300_cit24","doi-asserted-by":"publisher","first-page":"4964","DOI":"10.1039\/d4ce00600c","article-title":"Dynamics Analysis\nof Twin Formation for InP and Preparation\nof 6 in. InP Single Crystals","volume":"26","author":"Wang","year":"2024","journal-title":"CrystEngComm"},{"issue":"25","key":"2026090307195001300_cit25","doi-asserted-by":"publisher","first-page":"26338","DOI":"10.1021\/acsomega.4c09376","article-title":"Growth of 4-Inch InP\nSingle-Crystal Wafer Using the VGF-VB Technique","volume":"10","author":"Wei","year":"2025","journal-title":"ACS Omega"},{"key":"2026090307195001300_cit26","doi-asserted-by":"publisher","first-page":"127946","DOI":"10.1016\/j.jcrysgro.2024.127946","article-title":"The Impact of Cooling Rate on the Structure\nand Properties of VGF-InP Single Crystals","volume":"649","author":"Zhu","year":"2025","journal-title":"J.\nCryst. Growth"},{"key":"2026090307195001300_cit27","doi-asserted-by":"publisher","first-page":"128458","DOI":"10.1016\/j.jcrysgro.2025.128458","article-title":"A Study on Solid-Liquid Interface Shape Optimization\nand Dislocation Suppression for 4.5-Inch InP Single Crystal Growth\nBased on Vertical Gradient Freezing Technique","volume":"676","author":"Duan","year":"2026","journal-title":"J. Cryst. Growth"},{"key":"2026090307195001300_cit28","doi-asserted-by":"publisher","first-page":"074313","DOI":"10.1063\/1.2786574","article-title":"Structural\nModifications in InP Nanostructures prepared by Ar+-ion\nirradiation","volume":"102","author":"Mohanta","year":"2007","journal-title":"J. Appl. Phys."}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.6c04077","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/34\/51646\/66805156\/acsomega.6c04077.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/34\/51646\/66805156\/acsomega.6c04077.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T11:20:00Z","timestamp":1788434400000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/11\/34\/51646\/5272373\/Thermal-Field-Optimization-and-Structural-Defect"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,18]]},"references-count":28,"journal-issue":{"issue":"34","published-online":{"date-parts":[[2026,8,18]]},"published-print":{"date-parts":[[2026,9,1]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.6c04077","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,18]]}}}