{"year":"2025","title":"Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional","citation":{"bibtex":"@article{Ghosh_Jana_Hossain_Rani_Śmiga_Samal_2025, title={Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional}, volume={112}, DOI={<a href=\"https://doi.org/10.1103/8vvn-k9p3\">10.1103/8vvn-k9p3</a>}, number={4045128}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Ghosh, Arghya and Jana, Subrata and Hossain, Manoar and Rani, Dimple and Śmiga, Szymon and Samal, Prasanjit}, year={2025} }","ieee":"A. Ghosh, S. Jana, M. Hossain, D. Rani, S. Śmiga, and P. Samal, “Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional,” <i>Physical Review B</i>, vol. 112, no. 4, Art. no. 045128, 2025, doi: <a href=\"https://doi.org/10.1103/8vvn-k9p3\">10.1103/8vvn-k9p3</a>.","mla":"Ghosh, Arghya, et al. “Advancing Excited-State Properties of Two-Dimensional Materials Using a Dielectric-Dependent Hybrid Functional.” <i>Physical Review B</i>, vol. 112, no. 4, 045128, American Physical Society (APS), 2025, doi:<a href=\"https://doi.org/10.1103/8vvn-k9p3\">10.1103/8vvn-k9p3</a>.","apa":"Ghosh, A., Jana, S., Hossain, M., Rani, D., Śmiga, S., &#38; Samal, P. (2025). Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional. <i>Physical Review B</i>, <i>112</i>(4), Article 045128. <a href=\"https://doi.org/10.1103/8vvn-k9p3\">https://doi.org/10.1103/8vvn-k9p3</a>","chicago":"Ghosh, Arghya, Subrata Jana, Manoar Hossain, Dimple Rani, Szymon Śmiga, and Prasanjit Samal. “Advancing Excited-State Properties of Two-Dimensional Materials Using a Dielectric-Dependent Hybrid Functional.” <i>Physical Review B</i> 112, no. 4 (2025). <a href=\"https://doi.org/10.1103/8vvn-k9p3\">https://doi.org/10.1103/8vvn-k9p3</a>.","short":"A. Ghosh, S. Jana, M. Hossain, D. Rani, S. Śmiga, P. Samal, Physical Review B 112 (2025).","ama":"Ghosh A, Jana S, Hossain M, Rani D, Śmiga S, Samal P. Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional. <i>Physical Review B</i>. 2025;112(4). doi:<a href=\"https://doi.org/10.1103/8vvn-k9p3\">10.1103/8vvn-k9p3</a>"},"_id":"61148","user_id":"114619","publication":"Physical Review B","publisher":"American Physical Society (APS)","issue":"4","article_number":"045128","doi":"10.1103/8vvn-k9p3","publication_status":"published","abstract":[{"text":"<jats:p>Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their unique screening compared to their bulk counterparts. Additionally, accurate treatment of the dielectric response is crucial for developing and applying screened-exchange dielectric-dependent range-separated hybrid functionals (SE-DD-RSH) for vdW materials. In this work, we introduce a SE-DD-RSH functional to the 2D vdW materials like <a:math xmlns:a=\"http://www.w3.org/1998/Math/MathML\"><a:msub><a:mi>MoS</a:mi><a:mn>2</a:mn></a:msub></a:math>, <b:math xmlns:b=\"http://www.w3.org/1998/Math/MathML\"><b:msub><b:mi>WS</b:mi><b:mn>2</b:mn></b:msub></b:math>, <c:math xmlns:c=\"http://www.w3.org/1998/Math/MathML\"><c:mrow><c:mi>h</c:mi><c:mi>BN</c:mi></c:mrow></c:math>, black phosphorus (BP), and <d:math xmlns:d=\"http://www.w3.org/1998/Math/MathML\"><d:mi>β</d:mi><d:mtext>−</d:mtext><d:mi>InSe</d:mi></d:math>. By accounting for in-plane and out-of-plane dielectric responses, our method achieves accuracy comparable to advanced many-body techniques like <e:math xmlns:e=\"http://www.w3.org/1998/Math/MathML\"><e:mrow><e:msub><e:mi>G</e:mi><e:mn>0</e:mn></e:msub><e:msub><e:mi>W</e:mi><e:mn>0</e:mn></e:msub></e:mrow></e:math> and BSE@<f:math xmlns:f=\"http://www.w3.org/1998/Math/MathML\"><f:mrow><f:msub><f:mi>G</f:mi><f:mn>0</f:mn></f:msub><f:msub><f:mi>W</f:mi><f:mn>0</f:mn></f:msub></f:mrow></f:math> at a lower computational cost. We demonstrate improved band gap predictions and optical absorption spectra for both bulk and layered structures, including some heterostructures like <g:math xmlns:g=\"http://www.w3.org/1998/Math/MathML\"><g:msub><g:mi>MoS</g:mi><g:mn>2</g:mn></g:msub><g:mo>/</g:mo><g:msub><g:mi>WS</g:mi><g:mn>2</g:mn></g:msub></g:math>. This approach offers a practical and precise tool for exploring electronic and optical phenomena in 2D materials, paving the way for efficient computational studies of layered systems.</jats:p>","lang":"eng"}],"language":[{"iso":"eng"}],"status":"public","author":[{"first_name":"Arghya","full_name":"Ghosh, Arghya","last_name":"Ghosh"},{"last_name":"Jana","full_name":"Jana, Subrata","first_name":"Subrata"},{"first_name":"Manoar","last_name":"Hossain","full_name":"Hossain, Manoar"},{"full_name":"Rani, Dimple","last_name":"Rani","first_name":"Dimple"},{"last_name":"Śmiga","full_name":"Śmiga, Szymon","first_name":"Szymon"},{"full_name":"Samal, Prasanjit","last_name":"Samal","first_name":"Prasanjit"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"type":"journal_article","volume":112,"intvolume":"       112","date_created":"2025-09-08T09:45:24Z","date_updated":"2025-12-09T17:44:36Z"}