High-throughput calculation screening for new silicon allotropes with monoclinic symmetry

A total of 87 new monoclinic silicon allotropes are systematically scanned by a random strategy combined with group and graph theory and high-throughput calculations. The new allotropes include 13 with a direct or quasi-direct band gap and 12 with metallic characteristics, and the rest are indirect...

Бүрэн тодорхойлолт

Номзүйн дэлгэрэнгүй

Үндсэн зохиолчид:	Qingyang Fan, Jie Wu, Yingbo Zhao, Yanxing Song, Sining Yun
Формат:	Artigo
Хэл сонгох:	Inglês
Хэвлэсэн:	International Union of Crystallography 2023-07-01
Цуврал:	IUCrJ
Нөхцлүүд:	high-throughput calculations silicon allotropes monoclinic symmetry electronic properties photovoltaic applications crystal structure prediction properties of solids crystal design density functional theory
Онлайн хандалт:	http://scripts.iucr.org/cgi-bin/paper?S2052252523004207
Шошгууд:	Шошго нэмэх Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!