مورد إلكتروني
Photocatalyst AgInS2 for active overall water-splitting : A first-principles study
| العنوان: | Photocatalyst AgInS2 for active overall water-splitting : A first-principles study |
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| بيانات النشر: | KTH, Materialvetenskap KTH, Flerskalig materialmodellering 2014 |
| تفاصيل مُضافة: | Huang, Dan Persson, Clas |
| نوع الوثيقة: | Electronic Resource |
| مستخلص: | The electronic structure of photocatalyst AgInS2 has been investigated by first-principles calculation. Our results demonstrate that the band edge positions of chalcopyrite and orthorhombic AgInS2 straddle the water redox potentials. From the band offset calculation, we find that Ga-doping of AgInS2 shifts the conduction band minimum upwards, whereas Cu-doping of AgInS2 shifts the valence band maximum upwards. By (Ag,Cu)(In,Ga)S-2 alloying one can thereby tailor both the band edge positions and the band gap energy, and this effect provides an approach to optimize the band properties for overall water splitting. QC 20140212 |
| مصطلحات الفهرس: | Band edge position, Band gap energy, Conduction-band minimum, First-principles calculation, First-principles study, Redox potentials, Valence-band maximums, Water splitting, Chemical Sciences, Kemi, Physical Sciences, Fysik, Article in journal, info:eu-repo/semantics/article, text |
| DOI: | 10.1016.j.cplett.2013.11.042 |
| URL: | Chemical Physics Letters, 0009-2614, 2014, 591, s. 189-192 |
| الإتاحة: | Open access content. Open access content info:eu-repo/semantics/restrictedAccess |
| ملاحظة: | English |
| أرقام أخرى: | UPE oai:DiVA.org:kth-141059 0000-0002-9050-5445 doi:10.1016/j.cplett.2013.11.042 ISI:000329210200038 Scopus 2-s2.0-84890019168 1234804292 |
| المصدر المساهم: | UPPSALA UNIV LIBR From OAIster®, provided by the OCLC Cooperative. |
| رقم الأكسشن: | edsoai.on1234804292 |
| قاعدة البيانات: | OAIster |
| DOI: | 10.1016.j.cplett.2013.11.042 |
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