TY - JOUR
T1 - A first principle study of hydrogenated graphdiyne
AU - Qiu, Huanhuan
AU - Sheng, Xianlei
N1 - Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2018/3/9
Y1 - 2018/3/9
N2 - Based on recently synthesized two-dimensional graphdiyne, we have constructed several hydrogenated graphdiyne structures and studied their electronic structures and magnetic properties by first-principles calculations. Both direct and indirect band gap semiconductors are found in the nomagnetic hydrogenated configurations. Moreover, half semiconductors are found in the magnetic ground states of some hydrogenated graphdiyne structures we considered, although there is no transition metal element in the materials.
AB - Based on recently synthesized two-dimensional graphdiyne, we have constructed several hydrogenated graphdiyne structures and studied their electronic structures and magnetic properties by first-principles calculations. Both direct and indirect band gap semiconductors are found in the nomagnetic hydrogenated configurations. Moreover, half semiconductors are found in the magnetic ground states of some hydrogenated graphdiyne structures we considered, although there is no transition metal element in the materials.
KW - First-principles calculation
KW - Hydrogenated graphdiyne
UR - https://www.scopus.com/pages/publications/85044377324
U2 - 10.1016/j.physleta.2018.01.004
DO - 10.1016/j.physleta.2018.01.004
M3 - 文章
AN - SCOPUS:85044377324
SN - 0375-9601
VL - 382
SP - 662
EP - 666
JO - Physics Letters, Section A: General, Atomic and Solid State Physics
JF - Physics Letters, Section A: General, Atomic and Solid State Physics
IS - 9
ER -