# Department of Chemistry & Physics

# Materials@AState

**Biswas Group's Research Page**

# Recent News and Publications

<div drawio-diagram="2915"><img src="https://kb.astate.edu/uploads/images/drawio/2026-05/drawing-4534-1777926443.png" alt=""/></div>

<p class="callout info">[![jpclcd.2023.14.issue-46.xlargecover-3-624x830.jpg](https://kb.astate.edu/uploads/images/gallery/2026-05/scaled-1680-/jpclcd-2023-14-issue-46-xlargecover-3-624x830.jpg)](https://kb.astate.edu/uploads/images/gallery/2026-05/jpclcd-2023-14-issue-46-xlargecover-3-624x830.jpg)</p>

[![Comet-Tsuchinshan–ATLAS.jpg](https://kb.astate.edu/uploads/images/gallery/2026-05/scaled-1680-/comet-tsuchinshan-atlas.jpg)](https://kb.astate.edu/uploads/images/gallery/2026-05/comet-tsuchinshan-atlas.jpg)**Comet Tsuchinshan-ATLAS** as viewed from Northeast Arkansas (mid-October 2024)  
Credit: Justin Crossno, Arkansas State University.

[![Northern-Lights.jpg](https://kb.astate.edu/uploads/images/gallery/2026-05/scaled-1680-/northern-lights.jpg)](https://kb.astate.edu/uploads/images/gallery/2026-05/northern-lights.jpg)

### Recent Publications

<p class="callout info"><span style="color: rgb(35, 111, 161);">[The nature of defect tolerance in (some) halide perovskites](https://doi.org/10.1063/5.0282710)</span></p>

<p class="callout info"><span style="color: rgb(35, 111, 161);">[The halogen vacancy, Tl-activator, and Tl-bound excitons in CsI:Tl scintillator](https://doi.org/10.1063/5.0280840)</span></p>

<p class="callout info"><span style="color: rgb(35, 111, 161);">[Presentation on **Cs<sub>2</sub>HfCl<sub>6</sub>**](https://urldefense.com/v3/__https://youtu.be/BJrAooRiifY__;!!PirnAJVEmx4jpg!4cWs7xcSUzYoOumV6Lt3DzpJdtdQgzpG0S3EFBT243SyrzfN_Mju79ZOx5Crf6Aq3BM-20b-tLHPbTcjj_NUfsax2ZN_Hg%24)</span></p>

<p class="callout info"><span style="color: rgb(35, 111, 161);">[Case of the Bromine Vacancy in Cs<sub>4</sub>PbBr<sub>6</sub>](https://doi.org/10.1021/acs.jpclett.3c02732) (Journal of Physical Chemistry Letters)</span></p>

<p class="callout info"><span style="color: rgb(35, 111, 161);"><span class="has-inline-color has-blue-color">[Revisiting the origin of green emission in Cs<sub>4</sub>PbBr<sub>6</sub>](https://doi.org/10.1039/D2MA00544A)</span>(Materials Advances)</span></p>

<p class="callout info"><span style="color: rgb(35, 111, 161);"><span class="has-inline-color has-blue-color">[Metal Halide Semiconductors beyond Lead-Based Perovskites for Promising Optoelectronic Applications](https://doi.org/10.1021/acs.jpclett.1c02877)</span> (Journal of Physical Chemistry Letters)</span></p>

<p class="callout info"><span style="color: rgb(35, 111, 161);"><span class="has-inline-color has-blue-color">[Phase transition pathway of hybrid halide perovskites under compression: Insights from first-principles calculations](https://doi.org/10.1103/PhysRevMaterials.5.054603)</span> (Phys. Rev. Materials)</span></p>

<p class="callout info"><span style="color: rgb(35, 111, 161);">[<span class="has-inline-color has-blue-color">New Polymorphs of 2D Indium Selenide with Enhanced Electronic Properties</span>](https://doi.org/10.1002/adfm.202001920) (Advanced Functional Materials)</span></p>

# Research

We are interested in first-principles based or empirical and semi-empirical methods to study, characterize, and optimize materials for optoelectronic applications. Excerpts from some of our recent works are shown below as a brief overview.

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##  **Support**

Our research is supported by the National Science Foundation (NSF), Department of Homeland Security (DHS), and Arkansas State University.

# Publications

<div class="entry-content" id="bkmrk-k.-biswas%2C-%E2%80%9Cthe-natu">1. K. Biswas, “The nature of defect tolerance in (some) halide perovskites”, [*APL Electronic Devices* **1**, 030901 (2025)](https://doi.org/10.1063/5.0282710).
2. B. Kang and K. Biswas, “The halogen vacancy, Tl-activator, and Tl-bound excitons in CsI:Tl scintillator”, [*J. Appl. Phys.* **138**, 135105 (2025)](https://doi.org/10.1063/5.0280840).
3. B. Kang and K. Biswas, “Case of the Bromine Vacancy in Cs<sub>4</sub>PbBr<sub>6</sub>“, [*J. Phys. Chem. Lett.* **14**, 10378 (2023)](https://doi.org/10.1021/acs.jpclett.3c02732).
4. K. Biswas, “Revisiting the origin of green emission in Cs<sub>4</sub>PbBr<sub>6</sub>“, [*Mater. Adv.* **3**, 6791-6798 (2022)](https://doi.org/10.1039/D2MA00544A).
5. X. Wang et al., “<span class="hlFld-Title">Metal Halide Semiconductors beyond Lead-Based Perovskites for Promising Optoelectronic Applications</span>“, [*J. Phys. Chem. Lett.* **12**, 10532 (2021)](https://doi.org/10.1021/acs.jpclett.1c02877).
6. D. Yang et al., “Phase transition pathway of hybrid halide perovskites under compression: Insights from first-principles calculations”, [*Phys. Rev. Mater.* **5**, 054603 (2021)](https://doi.org/10.1103/PhysRevMaterials.5.054603).
7. Y Sun et al., “New Polymorphs of 2D Indium Selenide with Enhanced Electronic Properties”, [*Advanced Functional Materials*, 2001920 (2020)](https://doi.org/10.1002/adfm.202001920).
8. Q Xu et al., “Impact of organic molecule rotation on the optoelectronic properties of hybrid halide perovskites”, [*Phys. Rev. Mater.* **3**, 125401 (2019)](https://doi.org/10.1103/PhysRevMaterials.3.125401).
9. <span class="hlFld-ContribAuthor">X. Wang, Z. Liu, X-G Zhao, J. Lv, K. Biswas\*, and, L. Zhang\*, “</span><span class=" hlFld-Tiltle ">Computational Design of Mixed-Valence Tin Sulfides as Solar Absorbers</span><span class="hlFld-ContribAuthor">“, [*ACS Appl. Mater. Interfaces* **11**, 24867 (2019)](https://doi.org/10.1021/acsami.9b01223).  
    </span>
10. B. Kang and K. Biswas, “Exploring Polaronic, Excitonic Structures and Luminescence in Cs<sub>4</sub>PbBr<sub>6</sub>/CsPbBr<sub>3</sub>“, [*J. Phys. Chem. Lett.* **9**, 830 (2018)](https://dx.doi.org/10.1021/acs.jpclett.7b03333).
11. Z. Ran, X. Wang, Y. Li, D. Yang, X-G. Zhao, K. Biswas, D. J. Singh, and L. Zhang, “Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials”, [*npj Computational Materials* **4**, Article number: <span data-test="article-number">14</span> (<span data-test="article-publication-year">2018</span>)](https://doi.org/10.1038/s41524-018-0071-1).
12. Y. Sun, S. Luo, X-G Zhao, K. Biswas, S-L Li, and L. Zhang, “InSe: a two-dimensional material with strong interlayer coupling”, [*Nanoscale* DOI: <span class="list__item-data">10.1039/C7NR09486H (2018)</span>](https://dx.doi.org/10.1039/C7NR09486H).
13. B. Kang, Q. Feng, and K. Biswas, “Comparative study of perovskite-type scintillator materials CsCaI<sub>3</sub> and KCaI<sub>3</sub> via first-principles calculations”, [*J. Phys. D: Appl. Phys.* **51**, 065303 (2018)](https://doi.org/10.1088/1361-6463/aaa17a).
14. B. Kang and K. Biswas, “Shallow trapping *vs.* deep polarons in a hybrid lead halide perovskite, CH<small><sub>3</sub></small>NH<small><sub>3</sub></small>PbI<small><sub>3</sub></small>“, [*Physical Chemistry Chemical Physics* <span class="list__item-data">**19**, 27184</span> (2017)](http://dx.doi.org/10.1039/C7CP04417H).
15. B. Kang and K. Biswas, “Preferential CH3NH3+ Alignment and Octahedral Tilting Affect Charge Localization in Cubic Phase CH3NH3PbI3”, [*Journal of Physical Chemistry C* **121**, 8319 (2017)](http://dx.doi.org/10.1021/acs.jpcc.7b01184).
16. Q. Feng, R. Noumbissi, K. Biswas, and H. Koizumi, “The role of hydroxyl groups in interchain interactions in cellulose I<sub>α</sub> and I<sub>β</sub>” [*Int. J. Quantum Chemistry* **117**, e25357<cite id="bkmrk-"></cite>(2017)](http://dx.doi.org/10.1002/qua.25357).
17. Q. Feng and K. Biswas, “Ramifications of codoping SrI<sub>2</sub>:Eu with isovalent and aliovalent impurities” [*J. Appl. Phys.* ](http://dx.doi.org/10.1063/1.4971180)[**120**](http://dx.doi.org/10.1063/1.4971180)[, 213104 (2016)](http://dx.doi.org/10.1063/1.4971180).
18. By. Kang, C. M. Fang, and K. Biswas, “A first-principles based study of ns<sup>2</sup> containing ternary iodides and their possibility of scintillation” [*J. Phys. D: Appl. Phys.* **49**, 395103 (2016)](http://dx.doi.org/10.1088/0022-3727/49/39/395103).
19. By. Kang and K. Biswas, “<span class="hlFld-Title">Carrier Self-trapping and Luminescence in Intrinsically Activated Scintillator: Cesium Hafnium Chloride (Cs<sub>2</sub>HfCl<sub>6</sub>)</span>“[ *Journal of Physical Chemistry C* **120**, 12187 (2016)](http://dx.doi.org/10.1021/acs.jpcc.6b02496).
20. C-M Fang and K. Biswas, “<span class="hlFld-Title">Quaternary Iodides A(BaSr)I<sub>5</sub>:Eu<sup>2+</sup> (A = K, Cs) as Scintillators for Radiation Detection</span>” [*Journal of Physical Chemistry C* **120**, 1225 (2016)](http://dx.doi.org/10.1021/acs.jpcc.5b10690).
21. Kang et al., “Emerging New Pseudobinary and Ternary Halides as Scintillators for Radiation Detection” [*IEEE Transactions on Nuclear Science* (2016)](http://dx.doi.org/10.1109/TNS.2016.2632064).
22. C-M Fang and K. Biswas, “Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent Halides <span class="aps-inline-formula"><span class="MathJax" id="bkmrk-ab2i5%E2%88%B6eu2%2B"><span class="math" id="bkmrk-ab2i5%E2%88%B6eu2%2B-1"><span class="mrow" id="bkmrk-ab2i5%E2%88%B6eu2%2B-2"><span class="mrow" id="bkmrk-ab2i5%E2%88%B6eu2%2B-3"><span class="msub" id="bkmrk-ab2"><span class="mrow" id="bkmrk-ab"><span class="mi" id="bkmrk-ab-1">AB</span></span><span class="mrow" id="bkmrk-2"><span class="mn" id="bkmrk-2-1">2</span></span></span><span class="msub" id="bkmrk-i5"><span class="mrow" id="bkmrk-i"><span class="mi" id="bkmrk-i-1">I</span></span><span class="mrow" id="bkmrk-5"><span class="mn" id="bkmrk-5-1">5</span></span></span><span class="mo" id="bkmrk-%E2%88%B6">∶</span><span class="msup" id="bkmrk-eu2%2B"><span class="mrow" id="bkmrk-eu"><span class="mi" id="bkmrk-eu-1">Eu</span></span><span class="mrow" id="bkmrk-2%2B"><span class="mn" id="bkmrk-2-2">2</span><span class="mo" id="bkmrk-%2B">+</span></span></span></span></span></span></span></span> (<span class="aps-inline-formula"><span class="MathJax" id="bkmrk-a%3Dli%E2%80%93cs"><span class="math" id="bkmrk-a%3Dli%E2%80%93cs-1"><span class="mrow" id="bkmrk-a%3Dli%E2%80%93cs-2"><span class="mrow" id="bkmrk-a%3Dli%E2%80%93cs-3"><span class="mi" id="bkmrk-a">A</span><span class="mo" id="bkmrk-%3D">=</span><span class="mi" id="bkmrk-li">Li</span><span class="mo" id="bkmrk-%E2%80%93">–</span><span class="mi" id="bkmrk-cs">Cs</span></span></span></span></span></span>; <span class="aps-inline-formula"><span class="MathJax" id="bkmrk-b%3Dsr"><span class="math" id="bkmrk-b%3Dsr-1"><span class="mrow" id="bkmrk-b%3Dsr-2"><span class="mrow" id="bkmrk-b%3Dsr-3"><span class="mi" id="bkmrk-b">B</span><span class="mo" id="bkmrk-%3D-1">=</span><span class="mi" id="bkmrk-sr">Sr</span></span></span></span></span></span>, Ba)” [*Physical Review Applied* **4**, 014012 (2015)](http://dx.doi.org/10.1103/PhysRevApplied.4.014012).
23. R. Adhikari, Q. Li, R. Williams, A. Burger, and K. Biswas, “DX-like centers in NaI:Tl upon aliovalent codoping” [ *Journal of Applied Physics* **116**, 223703 (2014)](http://scitation.aip.org/content/aip/journal/jap/116/22/10.1063/1.4903766).
24. Q. Li, R. T. Williams, A. Burger, R. Adhikari, and K. Biswas, “Search for improved-performance scintillator candidates among the electronic structures of mixed halides”, [*Proceedings of SPIE* **9213**, 92130M (2014).](http://dx.doi.org/10.1117/12.2063583)
25. M.-H. Du and K. Biswas, “Electronic structure engineering of elpasolites: Case of Cs<sub>2</sub>AgYCl<sub>6</sub>” [*Journal of Luminescence* **143**, 710 (2013)](http://dx.doi.org/10.1016/j.jlumin.2013.05.033).
26. K. Biswas, M.-H. Du, and D. J. Singh “Electronic structure and defect properties of Tl<sub>6</sub>SeI<sub>4</sub>: Density functional calculations”[ *Physical Review B* **86**, 144108 (2012)](http://dx.doi.org/10.1103/PhysRevB.86.144108).
27. K. Biswas, M.-H. Du, J. T-Thienprasert, S. Limpijumnong, and D. J. Singh, Comment on “Uncovering the complex behavior of hydrogen in Cu<sub>2</sub>O” [*Physical Review Letters***108**, 219703 (2012)](http://dx.doi.org/10.1103/PhysRevLett.108.219703).
28. K. Biswas and M.-H. Du, “Energy transport and scintillation of Cerium doped elpasolite Cs<sub>2</sub>LiYCl<sub>6</sub>: hybrid density functional calculations” [*Physical Review B* **86**, 014102 (2012)](http://dx.doi.org/10.1103/PhysRevB.86.014102).
29. K. Biswas and M.-H. Du, “What Causes of high resistivity in CdTe” [*New Journal of Physics* **14**, 063020 (2012)](http://dx.doi.org/10.1088/1367-2630/14/6/063020).
30. M.-H. Du and K. Biswas, “Anionic and hidden hydrogen in ZnO”, [*Physical Review Letters* **106**, 115502 (2011)](http://dx.doi.org/10.1103/PhysRevLett.106.115502).
31. K. Biswas and M.-H. Du, “AX centers in II-VI semiconductors: Hybrid Functional Calculations”, [*Applied Physics Letters* **98**, 181913 (2011)](http://dx.doi.org/10.1063/1.3583661).
32. M.-H. Du, K. Biswas, and D. J. Singh, “Electronic structure, energy transport, and optical properties of halide scintillators”, [*Proceedings of SPIE* **8507**, 850705 (2012)](http://dx.doi.org/10.1117/12.929131).
33. M.-H. Du, K. Biswas, and D. J. Singh, “Resistivity, carrier trapping, and polarization phenomenon in semiconductor radiation detection materials”, [*Proceedings of SPIE***8507**, 85070M (2012)](http://dx.doi.org/10.1117/12.930072).
34. G. Trimarchi, H. Peng, J. Im, A. J. Freeman, V. Cloet, A. Raw, K. R. Poeppelmeier, K. Biswas, S. Lany, and A. Zunger, “Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu<sub>3</sub>VO<sub>4</sub> and Ag<sub>3</sub>VO<sub>4</sub> as a case study”, [*Physical Review B* **84**, 165116 (2011)](http://dx.doi.org/10.1103/PhysRevB.84.165116).
35. K. Biswas and M.-H. Du, “First principles study of native defects in InI”, [*Journal of Applied Physics* **109**, 113518 (2011)](http://dx.doi.org/10.1063/1.3592231).
36. K. Biswas, S. Lany, and A. Zunger, “The electronic consequences of multivalent elements in inorganic solar absorbers: Multivalency of Sn in Cu<sub>2</sub>ZnSnS<sub>4</sub>”, [*Applied Physics Letters* **96**, 201902 (2010)](http://dx.doi.org/10.1063/1.3427433).
37. M. Beekman, E. N. Nenghabi, K. Biswas, C. W. Myles, M. Baitinger, Y. Grin, and G. S. Nolas, “Framework Contraction in Na-Stuffed Si(cF 136)”, [*Inorganic Chemistry* **49**, 5338 (2010)](http://pubs.acs.org/doi/abs/10.1021/ic1005049).
38. K. Biswas and S. Lany, “Energetics of quaternary III-V alloys described by incorporation and clustering of impurities”, [*Physical Review B* **80**, 115206 (2009)](http://dx.doi.org/10.1103/PhysRevB.80.115206).
39. K. Biswas, A. Franceschetti, and S. Lany, “Generalized valence-force-field model of (Ga,In)(N,P) ternary alloys”, [*Physical Review B* **78**, 085212 (2008)](http://dx.doi.org/10.1103/PhysRevB.78.085212).
40. K. Biswas, C. W. Myles, M. Sanati, and G. S. Nolas “Thermal properties of guest-free Si<sub>136</sub> and Ge<sub>136</sub> clathrates: A first-principles study”, [*Journal of Applied Physics* **104**, 033535 (2008)](http://dx.doi.org/10.1063/1.2960580).
41. K. Biswas and C. W. Myles, “Electronic and vibrational properties of framework-substituted type-II Si clathrates”, [*Physical Review B* **75**, 245205 (2007)](http://dx.doi.org/10.1103/PhysRevB.75.245205).
42. K. Biswas and C. W. Myles, “Density-functional investigation of Na<sub>16</sub>A<sub>8</sub>Ge<sub>136</sub>(A=Rb,Cs)clathrates”, [*Journal of Physics: Condensed Matter* **19**, 466206 (2007)](https://dx.doi.org/10.1088/0953-8984/19/46/466206).
43. K. Biswas and C. W. Myles, “Electronic properties of the Na<sub>16</sub>Rb<sub>8</sub>Si<sub>136</sub>and K<sub>16</sub>Rb<sub>8</sub>Si<sub>136</sub>clathrates”, [*Physical Review B* **74**, 115113 (2006)](http://dx.doi.org/10.1103/PhysRevB.74.115113).
44. C. W. Myles, K. Biswas, and E. Nenghabi, “Rattling guest impurities in Si and Ge clathrate semiconductors”, [*Physica B* **401**, 695 (2007)](http://dx.doi.org/10.1016/j.physb.2007.09.054).
45. K. Biswas, S. Gangopadhyay, H. C. Kim, and R. D. Miller, “Nanoporous organosilicate films as antireflection coatings”, [*Thin Solid Films* **514**, 350 (2006)](http://dx.doi.org/10.1016/j.tsf.2006.02.087).
46. S Gangopadhyay, J. A. Lubguban, B. Lahlouh, G. Sivaraman, K. Biswas, T. Rajagopalan, N. Biswas, H.-C. Kim, W. Volksen, R. D. Miller, “Supercritical CO2 Treatments for Semiconductor Applications”, [*MRS Proceedings* **812**, F4.6 (2004)](http://dx.doi.org/10.1557/PROC-812-F4.6).

</div>## Book Chapter

[Perovskites – Revisiting the Venerable ABX<sub>3</sub> Family with Organic Flexibility and New Applications](https://doi.org/10.1002/9781119506003.ch18), in Optical Properties of Materials and Their Applications, 2nd Ed. (Wiley)

## Invited Presentations

<div class="entry-content" id="bkmrk-k.-biswas-%282019%29-%E2%80%9Chy">1. K. Biswas (2023) “Carrier Self-trapping and Luminescence in Cesium Hafnium Chloride”, Virtual Talk, Department of Physics Colloquium, Alabama A&amp;M University.
2. K. Biswas (2019) “Hybrid and All-Inorganic Perovskite Halides”, Condensed Matter Seminar, Texas A&amp;M University, September, 2019.
3. K. Biswas (2018) “Structural and Property Trends Among Complex Halides”, Seminar, University of Memphis, October, 2018.
4. K. Biswas (2018) “A Brief Perspective on Halides as Optoelectronic Materials”, Seminar, Jilin University – China, June, 2018.
5. K. Biswas (2014) “Search for improved-performance scintillator candidates among the electronic structures of mixed halides”, SPIE Optics+Photonics, San Diego, CA, August, 2014.
6. K. Biswas (2014) “Impurities in TlBr”, TlBr Workshop &amp; Review Meeting, University of Michigan, Ann Arbor, MI, June, 2014.
7. K. Biswas (2014) “Scintillation Mechanisms in Gamma Detectors – Electronic Structure Theory”, Department of Energy-National Nuclear Security Administration, Washington, DC, April, 2014.
8. K. Biswas (2013) “Density functional models of semiconductors”, TlBr Workshop &amp; Review Meeting, Harvard University, Cambridge, MA, September 19, 2013.
9. K. Biswas (2013) “DFT based study of materials for radiation detector application”, 6th DNDO-NSF Annual Academic Research Initiative (ARI) Grantees Program Review, Leesburg, VA, July, 2013.
10. K. Biswas (2013) “DFT Studies of Semiconductor and Scintillator Detection Materials”, 2013 March meeting of the American Physical Society, Baltimore, MD, Mar, 2013.
11. K. Biswas (2012) “Materials for application in photovoltaics and optoelectronics”, Applied Materials Science Division, Saha Institute of Nuclear Physics, Calcutta, India, May, 2012.
12. K. Biswas (2012) “Materials for application in photovoltaics and optoelectronics”, Graduate Seminar Series, Materials Science and Engineering Department, University of Tennessee, Knoxville, February, 2012.

</div>