Temperature-dependent bandgap of (In,Ga)As via P5Grand: A Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble
[Display omitted] •P5Grand, a program for calculating the properties of pseudobinary systems, is introduced.•Grand canonical partition function is efficiently calculated using P5Grand.•(In,Ga)As bandgap is predicted using P5Grand from both DFT and cluster expansion results.•Comparison of experimenta...
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| Vydáno v: | Chemical physics letters Ročník 804 |
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Elsevier B.V
01.10.2022
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| ISSN: | 0009-2614 |
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| Abstract | [Display omitted]
•P5Grand, a program for calculating the properties of pseudobinary systems, is introduced.•Grand canonical partition function is efficiently calculated using P5Grand.•(In,Ga)As bandgap is predicted using P5Grand from both DFT and cluster expansion results.•Comparison of experimental and predicted bandgap confirms the reliability of P5Grand.
We introduce introduces an open-source program for calculating the properties of solid solutions, “Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble” (P5Grand). P5Grand uses two main strategies to improve calculation efficiency: random configuration sampling and separate calculations of the strain energy induced by local compositional fluctuations within the grand canonical ensemble. P5Grand can efficiently calculate thermodynamic properties and any properties of interest for arbitrary solid solution as a function of temperature and composition using two input files. The efficiency of P5Grand is demonstrated by the bandgap prediction of (In,Ga)As. |
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| AbstractList | [Display omitted]
•P5Grand, a program for calculating the properties of pseudobinary systems, is introduced.•Grand canonical partition function is efficiently calculated using P5Grand.•(In,Ga)As bandgap is predicted using P5Grand from both DFT and cluster expansion results.•Comparison of experimental and predicted bandgap confirms the reliability of P5Grand.
We introduce introduces an open-source program for calculating the properties of solid solutions, “Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble” (P5Grand). P5Grand uses two main strategies to improve calculation efficiency: random configuration sampling and separate calculations of the strain energy induced by local compositional fluctuations within the grand canonical ensemble. P5Grand can efficiently calculate thermodynamic properties and any properties of interest for arbitrary solid solution as a function of temperature and composition using two input files. The efficiency of P5Grand is demonstrated by the bandgap prediction of (In,Ga)As. |
| ArticleNumber | 139887 |
| Author | Ye, Kun Hee Lee, Seung-Cheol Hwang, Cheol Seong Yeu, In Won Jeong, Taeyoung Yoon, Seungjae Choi, Jung-Hae Han, Gyuseung |
| Author_xml | – sequence: 1 givenname: Gyuseung surname: Han fullname: Han, Gyuseung organization: Electronic Materials Research Center, Korea Institute of Science and Technology, Seoul 02792, Republic of Korea – sequence: 2 givenname: In Won surname: Yeu fullname: Yeu, In Won organization: Electronic Materials Research Center, Korea Institute of Science and Technology, Seoul 02792, Republic of Korea – sequence: 3 givenname: Kun Hee surname: Ye fullname: Ye, Kun Hee organization: Electronic Materials Research Center, Korea Institute of Science and Technology, Seoul 02792, Republic of Korea – sequence: 4 givenname: Seungjae surname: Yoon fullname: Yoon, Seungjae organization: Electronic Materials Research Center, Korea Institute of Science and Technology, Seoul 02792, Republic of Korea – sequence: 5 givenname: Taeyoung surname: Jeong fullname: Jeong, Taeyoung organization: Electronic Materials Research Center, Korea Institute of Science and Technology, Seoul 02792, Republic of Korea – sequence: 6 givenname: Seung-Cheol surname: Lee fullname: Lee, Seung-Cheol organization: Indo-Korea Science and Technology Center, Bengaluru 560065, India – sequence: 7 givenname: Cheol Seong surname: Hwang fullname: Hwang, Cheol Seong organization: Department of Materials Science and Engineering and Inter-University Semiconductor Research Center, Seoul National University, Seoul 08826, Republic of Korea – sequence: 8 givenname: Jung-Hae surname: Choi fullname: Choi, Jung-Hae email: choijh@kist.re.kr organization: Electronic Materials Research Center, Korea Institute of Science and Technology, Seoul 02792, Republic of Korea |
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| DOI | 10.1016/j.cplett.2022.139887 |
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| Keywords | (InGa)As solid solution Configuration-dependent bandgap Python package Ab initio thermodynamics Temperature-dependent bandgap |
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•P5Grand, a program for calculating the properties of pseudobinary systems, is introduced.•Grand canonical partition function is efficiently... |
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| SubjectTerms | (InGa)As solid solution Ab initio thermodynamics Configuration-dependent bandgap Python package Temperature-dependent bandgap |
| Title | Temperature-dependent bandgap of (In,Ga)As via P5Grand: A Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble |
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